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QuantumATK => General Questions and Answers => Topic started by: Manish95 on February 16, 2019, 11:43

Title: Bravais lattice type for DOS calculation
Post by: Manish95 on February 16, 2019, 11:43

Hi,

I have a monolayer MoS2 with 6 Au layer structure. But the unit cell type after interface formation is "Unit Cell". For DOS calculation should it be changed to some other Lattice type like that of MoS2 (Hexagonal).  If not, in DOS calculator, it asks for shifting the Gamma point, so how is the k-point decided for this unit cell?

Title: Re: Bravais lattice type for DOS calculation
Post by: Daniele Stradi on February 18, 2019, 09:16

Hello,

the Gamma point is always positioned at the center of the Brillouin zone, independently on the specified lattice type. In the DOS calculator, the k-point grid will be shifted so that one of the grid points is positioned at Gamma = [0.0,0.0,0.0].

Best,
Daniele