Anonymous @ on
While generating FCC or BCC SQS structure the lattice parameter are not exactly equal why is that? For Cubic systems, it should be equal?
I went through your code and saw supercell.py fixes the cell (natoms/2: BCC) and invoking the mcsqs -rc command.
What is the reason? Does mcsqs automatically fixes the cell size according to the number of atoms? I would guess if I fix the cell and number of atoms then it should do according to these constraints.
Thank you for your answer?