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QuantumATK => General Questions and Answers => Topic started by: paullapham95 on October 31, 2019, 12:57

Title: SlaterKoster Parameters for Tungsten
Post by: paullapham95 on October 31, 2019, 12:57

Hello,

I was hoping somebody could help.
 I am currently attempting to do transport calculations on a molecule that contains Tungsten, due to the size of the system I wanted to attempt DFTB/ Slater-Koster to gain some computational speed. However there doesn't seem to be any SlaterKosterTables for Tungsten. Does anyone have any suggestions on how I can use this method on Tungsten containing system?

Is there anyway to fit parameters from previous DFT Geometry Optimisation calculations on the Molecule?

Thanks in Advance

Title: Re: SlaterKoster Parameters for Tungsten
Post by: Petr Khomyakov on November 4, 2019, 10:27

Please take a look at this tutorial on how to manually define custom Slater-Koster parameters https://docs.quantumatk.com/tutorials/slater_koster/slater_koster.html.

Title: Re: SlaterKoster Parameters for Tungsten
Post by: narin on October 7, 2020, 03:01

Is the DFTB simulation valid when done with the no SCF option?

Title: Re: SlaterKoster Parameters for Tungsten
Post by: Petr Khomyakov on October 19, 2020, 11:28

In general, I would say that one should do SCF. To really validate Non-SCF, one would have to benchmark it against SCF-obtained results I think.