I’m at a bit of an impasse with a problem regarding 1 1 1 surfaces: I tried to create a 1 1 1 surface by using the fcc lattice and rotating it in order to align the 1 1 1 face with the xy plane and one of the vectors of the hexagonal surface lattice with the y direction
lattice fcc 4.08 orient x 2 -1 -1 orient y 0 1 -1 orient z 1 1 1
to create a periodic box of minimum periodicity I need to set the x size as 3 in lattice coordinates.
I have to deposit a superlattice with a periodicity of 4 by 7 in terms of hexagonal ssurface vectors unfortunately that means that I have to define a very large periodic box in the x direction to get both periodicity of the substrate and the superlattice to be correct.
Am I going at this the wrong way? Is there a better way to define the simulation box so that I get a smaller system that satisfies periodicity?