[Wannier] center of MLWFs

[Jonathan Yates]

On Mon, 9 Jun 2008, nafise rezaei wrote:

> I do not understand exactly your reply. My question was about final
> center of MLWFs for valence states.in the paper of  Maximally
> localized Wannier functions
> for entangled energy bands , any things about final center of MLWFs
> are not mentioned .
>
> You have spoken about initial center of MLWFs and the fact that
> initial center of MLWFs for valence states and for valence + low lying
> conduction states can be different.
> when I consider both of valence and conduction states ,will final
> center of MLWFs for valence states change respect with when only
> MLWFs for valence states be calculated?

Nafise,

  My previous reply did concern the final (ie Max-loc) WF.

[it also happened to apply to the functions used as an initial guess - but 
this is not so significant as these are rather arbitrary]

  If you are still confused by this point, I suggest that a useful next 
step would be to consider the specific system you are interested in: look 
at the MLWF for the valence and valence+conduction and see what happens 
(share with the list if don't understand what you see)

  Jonathan


-- 
Dr Jonathan Yates         |    Theory of Condensed Matter Group
Corpus Christi College    |    Cavendish Laboratory
Cambridge, CB2 1RH, UK    |    Cambridge, CB3 OHE, UK
email jry20 at cam.ac.uk     |    Tel +44 (0)1223 337461