[Pw_forum] why don't I get an integer magnetization in a finite system

[Paolo Giannozzi]

On Jan 24, 2011, at 22:32 , Eduardo Ariel Menendez Proupin wrote:

> The reason for getting a non integer magnetization may be
> [...]
> c) other?

spin contamination? there is no guarantee in DFT to find a
solution with a well-defined spin value S(S+1), even if you
constrain S_z, in a finite system. Not sure t applies to your
case, though

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222