[Pw_forum] Constrained occupation

[Nicola Marzari]

Dear Jie,


you  need to consider  what "more k-points" means - if you do
delta scf on a Bloch state you have a zero correction, as Stefano
pointed out. You can do it on a Wannier function (a sum of Bloch states
for all k-points), but then you do not have delta scf, and it's not
very different from having it on, say, an atomic orbital.

			nicola



On 11/6/10 9:49 PM, Jie Jiang wrote:
> Dear Paolo,
>
> Thank you.
>
>     you can do this if you use the Gamma-point (k=0) only, not in general
>
>
> Is it possible to extend to more k points.
>
> Jie
>


-- 
----------------------------------------------------------------------
Prof Nicola Marzari    Department of Materials    University of Oxford
Chair of Materials Modelling  Director, Materials Modelling Laboratory
nicola.marzari at materials.ox.ac.uk     http://mml.materials.ox.ac.uk/NM