Band Gap Extractor

[Abdullah Fatih]

Hi,

I am using ATK 2016.4 version for nanotube works. Is there any scripts for band gap works?

I want to calculate band gap directly.

Thanks,

[Petr Khomyakov]

You would need to first calculate the band structure along the nanotube axis, and then either measure the band gap in the Band Structure Analyzer in the VNL, or use the script given at http://docs.quantumwise.com/manuals/Types/Bandstructure/Bandstructure.html.