[Pw_forum] about wannier center

[Wei Zhou]

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










-- 
ZhouDawei
JiLin Universiyt ,ChangChun ,China
zdw2000 at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20070903/2ed96cc9/attachment.htm