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

[Ben Palmer]

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.