Bravais lattice type for DOS calculation

[Manish95]

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?

[Daniele Stradi]

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