[Pw_forum] Technique for converging Ecut and K-points?

[Paolo Giannozzi]

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