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Transmission spectrum of InSe

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Hi all,

I am a new user of ATK. I have made a tutorial of calculating the transmission spectrum of graphene and MoS2. Now I try to calculate transmission spectrum of 2D perfect sheet of InSe, however I can not use ATK-SE. It is written that " Internally invalid: The basis set is incompatible with the configuration." My question is, what calculator can be used for obtaining transmission spectrum of InSe or GaSe?

Anders Blom:
Only DFT. I am not aware of any semi-empirical parameter sets for those materials.

Thank you for your answer. Where can I see for which materials SE parameter sets are defined?

Anders Blom:

Thanks for the link. Also, the Slater-Koster parameter group and set are invisible even though it is written "ATK contains a Slater-Koster model (DFTB) for Mo-S already, contained in the (admittedly experimental) CP2K set" in the transmission tutorial. Is this parameter set removed or is there something wrong with my application?


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