QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: schintapalli on May 21, 2024, 20:13

Title: Missing SK Parameters from Install
Post by: schintapalli on May 21, 2024, 20:13

Hello,

I am working through the examples found here:

https://docs.quantumatk.com/tutorials/transmission_gr_mos2/transmission_gr_mos2.html.

I am thrown the following error after running the setup:
"NL.ComputerScienceUtilities.Exceptions.NLValueError: The Slater-Koster parameters file Mo-Mo.skf was not found.
The full file path should be: C:\Program Files\QuantumATK\QuantumATK-V-2023.09\share\tightbinding\cp2k\Mo-Mo.skf"

However, I cannot find the Mo-S.skf parameters in the quantumATK install. How can I update the tightbinding/ SK parameter directory?

Title: Re: Missing SK Parameters from Install
Post by: Anders Blom on May 24, 2024, 00:56

Yeah sorry, we removed this model because it was not giving good results. We forgot to update the tutorial. You will have to run with DFT instead, you can use the smallest basis set FHI/SingleZeta to get fast results, probably similar accuracy as DFTB.