QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Ambika kumari on April 17, 2023, 09:26

Title: Symmetry in band structure calculation
Post by: Ambika kumari on April 17, 2023, 09:26

Respected Sir/madam
 I am trying to calculate banstructure of graphene. As per Quantumatk tutorial we  can take symmetry point [G, K, M,G].
But as we take these symmetry point for graphene structure it showing error.
For reference we have attached log file.  Kindly help

Thank you

Title: Re: Symmetry in band structure calculation
Post by: dprai on April 17, 2023, 09:37

You can check the Brillouin zones in the nanolab builder section whether G,M,K,G symmetry points exist or not.
If not, you can detect crystal symmetry and symmetrise the system.

Title: Re: Symmetry in band structure calculation
Post by: Ambika kumari on April 17, 2023, 10:43

Thank you for replying

Title: Re: Symmetry in band structure calculation
Post by: Anders Blom on April 20, 2023, 22:15

The predefined symmetry points in QuantumATK are tied to the Bravais lattice class used. So even if your system looks and works like a hexagonal cell, if it's defined as a UnitCell class, the supported symmetry points are different. So, indeed you should symmetrize the system as dprai suggests, as long as the system actually still is hexagonal and not strained or something else that breaks the symmetry.