QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: hsuya on October 30, 2019, 11:18
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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?
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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.
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okay
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Is there any other alternative for using these?
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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.