QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: paramjot on July 2, 2020, 00:34

Title: Semi-emprical methods
Post by: paramjot on July 2, 2020, 00:34

I have done all my calculations of my project using Slater Koster with DFTB sets. But one of my structure contains a sulphur atom for which there is no basis set. can anyone help me regarding this? if extended huckel use it shows dynamical matrix as unacceptable as shown in the picture. Plz need urgent help!

Title: Re: Semi-emprical methods
Post by: mlee on July 3, 2020, 08:29

Have you checked https://docs.quantumatk.com/manual/AtomicData.html#sect3-atomicdata-se-huckel ?
There are some more information how to use Slater–Koster basis sets.

Title: Re: Semi-emprical methods
Post by: paramjot on July 3, 2020, 17:30

Actually I am using doped graphene structure with a molecule when I use Slater Koster it shows no basis sets . I have attached pic for reference. the structure contains AL, P,  S and C atoms

Title: Re: Semi-emprical methods
Post by: Troels-Markussen on July 7, 2020, 09:33

Hi,

If you are interested in Mobility calculations for the present system containing C, Al, S, and P atoms, I think you need to use an LCAOCalculator instead. Currently, we don't support HamiltonianDerivatices for Extended Huckel and we also miss the pair potentials needed to calculate Forces (for the DynamicalMatrix).

Regards,
Troels