[Pw_forum] specify occupation with k-points

[Paolo Giannozzi]

Stefano Baroni wrote:

> On top of that, I would say that there would be little point to use
> k-point sampling to describe a defect, which would require a supercell
> in any case.

yes and no. There are cases in which relatively small supercells
describe well the defect (i.e. the interaction of the defect with its
periodic replica is small) but do not describe well the underlying
crystal structure if one uses the Gama point only. In those cases,
using k-points makes sense.

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