QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: hsuya on October 30, 2019, 11:18

Title: The Slater-Koster parameters file Mo-Mo.skf was not found.
Post by: hsuya on October 30, 2019, 11:18

I am trying to use slater-koster but parameters are missing and I could not find it on dftb.org as well. In this page https://docs.quantumwise.com/tutorials/transmission_gr_mos2/transmission_gr_mos2.html (https://docs.quantumwise.com/tutorials/transmission_gr_mos2/transmission_gr_mos2.html)
there it is given that "ATK contains a Slater-Koster model (DFTB) for Mo-S already". Where can I find that?

Title: Re: The Slater-Koster parameters file Mo-Mo.skf was not found.
Post by: Petr Khomyakov on October 30, 2019, 15:43

In our experience, the TB parameters used in that tutorial are not reliable, this is why there were removed from the database; we still have to update the tutorial about it. I would not recommend using them.

Title: Re: The Slater-Koster parameters file Mo-Mo.skf was not found.
Post by: hsuya on October 30, 2019, 18:03

okay

Title: Re: The Slater-Koster parameters file Mo-Mo.skf was not found.
Post by: hsuya on November 11, 2019, 05:41

Is there any other alternative for using these?

Title: Re: The Slater-Koster parameters file Mo-Mo.skf was not found.
Post by: Petr Khomyakov on November 11, 2019, 09:17

If you are looking for a computationally-cheap approach, you may try using the DFT-LCAO approach with FHI pseudopotentials in compibation with the SZP or DZP basis set.