QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Abdullah Fatih on May 25, 2017, 20:48

Title: Band Gap Extractor
Post by: Abdullah Fatih on May 25, 2017, 20:48

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,

Title: Re: Band Gap Extractor
Post by: Petr Khomyakov on May 26, 2017, 14:09

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.