QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: usk on August 12, 2016, 03:39

Title: Incorrect Si band structure
Post by: usk on August 12, 2016, 03:39

Dear all,

I am a new user of ATK. I cannot get expected band structure in the following tutorial.
http://quantumwise.com/support/tutorials/item/107-calculate-the-band-structure-of-a-crystal

Although I follow the tutorial and set the same calculation condition, I got wrong band dispersion (please find the attached picture). The number of bands is larger than that of the tutorial, particularly for conduction bands. Any response will be appreciated.
FYI: the version of ATK is 13.8.2.

Title: Re: Incorrect Si band structure
Post by: Petr Khomyakov on August 12, 2016, 09:19

The attachment is missing in your post. Could you please post the picture and python script of your calculation?

Title: Re: Incorrect Si band structure
Post by: usk on August 12, 2016, 09:46

Dear Petr Khomyakov,

I have attached 2 files, python and jpg.
Can you see the attachment?

Title: Re: Incorrect Si band structure
Post by: Anders Blom on August 12, 2016, 10:33

There is nothing wrong with your calculation, rather the picture in that tutorial is wrong. I don't know where it comes from, it does not look like Si at all...
The newer version of this tutorial (showing a correct band structure) is here:
http://docs.quantumwise.com/tutorials/crystal_bandstructure/crystal_bandstructure.html

Title: Re: Incorrect Si band structure
Post by: usk on August 15, 2016, 05:28

Dear  Anders Blom,

Thank you very much for your kind reply!