[Wien] jellium background of the charged supercell

[Stefaan Cottenier]

>  I have a question about charged cell, Why the electrons can only be removed from the total number of electrons(in case.in2)? Will you please tell me if my comprehension is right. my comprehension : suppose the charge of the supercell distribute homogeneously, and the charge bachground is jellium background.
>
Not really. You cannot in general think about an electron as being 
localized at one atom. In principle all valence electrons can have wave 
functions that are spread all over the cell (but which might have in 
some cases most of their weight at one atom). Hence, the only thing you 
can do is to remove one electron in general, and the scf-cycle will 
'decide' to which distribution of other electrons this corresponds. It 
might end up to be a hole at one one atomic site, it might turn out to 
be a hole that is widely spread.

Stefaan


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