Hi,
I have a 10 atom unit cell (C2/m) symmetry and I want to generate a Supercell with 80 atoms with some vacancies and impurities. The supercell should be in 2M-CM-^W2M-CM-^W2 multiple of the unit cell. Also with vacancies and impurities, the volume of the supercell changes (crystal structure is preserved). How do I generate a SQS for such a structure.?
I would appreciate any help in this regard.
When generating an SQS, you always work with unrelaxed coordinates and cell shapes. The exact geometry does not matter as long as the symmetry is the same as the relaxed structure you would eventually obtain. Of course, it helps if the trial position are reasonable close to the final relaxed positions in terms of specifying meaningful cluster sizes etc.
Hi,
To frame the above question in another way, if I don’t know the relaxed state of the primitive cell, how do I proceed with generating SQS?
Do I generate SQS and then use DFT for structural relaxation as well as relaxation in atomic positions???
Thanks