QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jim12565 on June 3, 2018, 09:47

Title: The crystal builder tutorial
Post by: jim12565 on June 3, 2018, 09:47

Hello. I followed the crystal builder tutorial (given on https://docs.quantumwise.com/tutorials/crystal_builder/crystal_builder.html) and got different results compared to the ones given in the tutorial. I've attached the bandstructure I got from ATK 2017.2 and also attached the input file I generated following the tutorial. I hope somebody can show what I did wrong when building the structure or setting the simulation parameters. Or I wonder if it is possible to download the simulation input file or the geometry file of this tutorial from somwhere.. Cheers, Jim.

Title: Re: The crystal builder tutorial
Post by: Petr Khomyakov on June 4, 2018, 09:19

You have built a 3x3 unit cell of phosphorene  instead of a conventional cell as done in the tutorial. I have been able to reproduce the tutorial band structure using ATK-2016.4 and 2017.2 versions.  To reproduce the tutorial results, please follow the tutorial instruction to get the conventional cell in the Crystal Builder and adopt the computational settings as suggested in the tutorial for DFT band structure calculations.

Title: Re: The crystal builder tutorial
Post by: jim12565 on June 4, 2018, 10:15

Thanks for your reply, Peter. Is it possible to share the correct structure here  ;D Cheers, Jim.

Title: Re: The crystal builder tutorial
Post by: Petr Khomyakov on June 4, 2018, 10:24

Here is the corresponding python script. 

Title: Re: The crystal builder tutorial
Post by: jim12565 on June 4, 2018, 10:43

Thanks a lot. Jim.