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Author Topic: BandStructure Calculations  (Read 2822 times)

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Offline Shahzad Khan

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BandStructure Calculations
« 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.

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Offline zh

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Re: BandStructure Calculations
« Reply #1 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.
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