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The Slater-Koster parameters file Mo-Mo.skf was not found.
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Topic: The Slater-Koster parameters file Mo-Mo.skf was not found. (Read 5867 times)
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hsuya
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The Slater-Koster parameters file Mo-Mo.skf was not found.
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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
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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Petr Khomyakov
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Re: The Slater-Koster parameters file Mo-Mo.skf was not found.
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Reply #1 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.
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hsuya
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Re: The Slater-Koster parameters file Mo-Mo.skf was not found.
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Reply #2 on:
October 30, 2019, 18:03 »
okay
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hsuya
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Re: The Slater-Koster parameters file Mo-Mo.skf was not found.
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Reply #3 on:
November 11, 2019, 05:41 »
Is there any other alternative for using these?
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Petr Khomyakov
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Re: The Slater-Koster parameters file Mo-Mo.skf was not found.
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Reply #4 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.
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The Slater-Koster parameters file Mo-Mo.skf was not found.