Hello, I don't have a lot of experience in this area, however I suppose that the size of the unit cell slightly acts upon the relaxed interlayer distance. Indeed, when fixing the cell size, you restrict the relaxation processes to ones commensurable with the cell size. The relaxed geometry may then varies with respect to the cell.
However I guess that if the distribution of the charge remains quite the same, the variation of the interlayer distance will be insignificant... Sincerely yours, Simon > Dear users, > > I wish to ask a question about surface interlayer relaxation. I would like > to > know if the interlayer relaxation is dependent or independent of the surface > unit cell geometry. As an example, If I relax fcc (111) slabs having (1x1), (sqrt(3)xsqrt(3))R30, and (2x2) surface unit cells, will I get the > same > interlayer expansion/contraction after relaxations? Assuming that the computational conditions do not change e.g. basis set, vacuum, k-mesh (meshes are as equivalent as possible) etc. > > Thank you. >
