QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: meena on August 10, 2017, 09:06

Title: bandgap calculation
Post by: meena on August 10, 2017, 09:06

dear sir

I want to calculate the band gap for the attached .py file..

Thnaks & Regards
meena

Title: Re: bandgap calculation
Post by: Petr Khomyakov on August 10, 2017, 09:14

So, run the script with the ATK through the Job Manager or command line in the terminal.

Title: Re: bandgap calculation
Post by: meena on August 10, 2017, 09:31

I tried many times, but unable to find

Title: Re: bandgap calculation
Post by: Petr Khomyakov on August 10, 2017, 10:19

Please describe what you did and what went wrong with the calculation in detail. 

Title: Re: bandgap calculation
Post by: Jess Wellendorff on August 10, 2017, 13:56

2 comments:
1) The script appears to use old ATK Python commands that no longer exist. The script was clearly not made using the Script Generator using a recent VNL-ATK release.
2) Your structure is not periodic along any unit cell vectors, but your calculator uses k-point sampling, and you are asking about the electronic band structure, which only exists for periodic structures.