[gpaw-users] Ni in a box doesn't convergence and spin-polarized set-up

[Ask Hjorth Larsen]

Hi

On Wed, 14 Dec 2011, Marcin Dulak wrote:

> Hi,
>
> better avoid fractional occupancies.

But does it make sense to avoid fractional occupations here?  It seems to 
be a more fundamental issue with Kohn-Sham DFT.  It's not supposed to 
converge at all with integer occupations (unless one artificially fixes 
them), so I think a calculation which manages to converge it must be wrong 
in some other sense.

Regards
Ask