On Jun 1, 2012, at 19:21 , Arles V. Gil Rebaza wrote: > If you have 6 kinds of atoms, you should have a > ?starting_magnetization? > key for each atom.
I don't think this is needed: what you need is at least one starting_magnetization, just to break the symmetry > Beside, you should consider increase the > ?starting_magnetization? (maybe to 1.0) > of the Fe atoms 1.0 = all spins up: too much. It usually makes no harm, though, but no good either 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
