Hi Paolo, Thank you, I will use settings I converge for the unit cell.
All the best, Ben Palmer, Student @ University of Birmingham, UK > On Mon, 2013-02-25 at 15:11 +0000, Ben Palmer wrote: > >> Suppose I have single unit cell FCC and I converge the energy cutoff >> and k-points. If I then set up a 2x2x2 supercell of that unit cell, >> would I have to repeat the energy cutoff and k-point convergence for >> the larger supercell? > I would say no: the energy cutoff convergence mainly depends upon > the kind of atoms; the size of a suitable k-point grid for the > supercell can be estimated by refolding a suitable k-point grid > of the original unit cell > > P.
