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. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
