QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: merlin on May 31, 2022, 15:02

Title: Transmission spectrum of InSe
Post by: merlin on May 31, 2022, 15:02

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?

Title: Re: Transmission spectrum of InSe
Post by: Anders Blom on June 2, 2022, 01:43

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

Title: Re: Transmission spectrum of InSe
Post by: merlin on June 3, 2022, 16:04

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

Title: Re: Transmission spectrum of InSe
Post by: Anders Blom on June 7, 2022, 02:38

https://docs.quantumatk.com/manual/AtomicData.html#built-in-parameter-sets-in-atk-se

Title: Re: Transmission spectrum of InSe
Post by: merlin on June 7, 2022, 17:23

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?

Title: Re: Transmission spectrum of InSe
Post by: Anders Blom on June 8, 2022, 07:56

Sorry for the confusion, see https://forum.quantumatk.com/index.php?topic=6195.0

Title: Re: Transmission spectrum of InSe
Post by: merlin on June 8, 2022, 10:32

Thank you very much, i will do the calculation with DFT-LCAO approach.