[Pw_forum] Constrained occupation

Jie Jiang jiejiangnc at gmail.com
Sat Nov 6 23:13:41 CET 2010


Dear Nicola


> 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.
>
>
I got your points.

Thanks,

Jie
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20101106/5a0c6706/attachment.html>


More information about the users mailing list