[Pw_forum] about wannier center

[Andrea Ferretti]

Hi Wei Zhou,

to my experience, the inner window should contain more or less all the 
states you want to represent properly (with some degree of flexibility, 
of course)... instead the outer window should typically be quite large,
including states up to several eV above the inner upper edge.
Anyway, I suspect that no general rule can be drawn, and you should 
perform some tests (eg, selecting one outer window and enlarging it if 
WFs are not properly localized)  

andrea 

On Mon, 3 Sep 2007, Wei Zhou wrote:

> thank you for your reply in details. It help me a lot
>        In fact ,I have read  the references you adviced above in the
> rough,and after have read your reply   ,I know the effects of  the rang in
> out windows and inner windows ,but perhaps because my  limited knowedge,I
> still donnot understand how to choose the inner windows according to what to
> chose the inner windows.
>         for my system Na,my psoeduo potential inclued the 2s,2p,3s
> orbits, what I am interested is the 3s ,2p orbits, so the outer windows is
> choosed to included the 3s ,2p orbits,then that is enough . but what is the
> criterion  of choose the  inner windows,what  orbit  it must include , it
> puzzled me.
> thank you
> best regards
> 

--
Andrea Ferretti
National Research Center S3, CNR-INFM  ( http://s3.infm.it )
Dip. Fisica, Univ. di Modena e Reggio E. (Italy)
Tel: +39 059 2055301;  Fax: +39 059 374794;  Skype: andrea_ferretti
URL: http://www.nanoscience.unimo.it

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