Hello, I suggest you take a look in the list archives for a more complete answer. The short answer is it depends. If you have 4 atoms and are interested in 25% doping, you only need to change one atom. But, as dopping is not that, you have to selecte your dopping concentration, then, create your supercell accordingly (to have enough atoms). Of course, you have to select were the dopping atoms are in the structure.
On Fri, Feb 24, 2017, 18:02 berna uyanık <[email protected]> wrote: > Hi. Should I add supercell definition for geometry optimization of one or > two atom doped structure? > Thanks for any helps. > -- []`s Camps
