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