QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Shahzad Khan on March 18, 2015, 08:47

Title: BandStructure Calculations
Post by: Shahzad Khan on March 18, 2015, 08:47

Dear All

I want to calculate blue phospherene bandstructure but is unable to select Γ, M, K, Γ path for brillouin zone integration. The version I am using is ATK-11.8.1  and the option provided by  tool is  X, Y, G ,Z.  Please do me favor to resolve this issue.

Title: Re: BandStructure Calculations
Post by: zh on March 18, 2015, 09:11

At the present stage, no support to this old version (ATK-11.8.1). Please try the use of the latest version of ATK.

You may choose an improper type of Bravais lattice for your calculation of blue phospherene. If the unit cell of blue phospherene is  hexagonal, it would be better to choose the hexagonal Bravail lattice.