[Wien] AFM calculation with FSM method

[Peter Blaha]

> Is it possible to perform an AFM calculation with the FSM method ?

No. You cannot constraint individual atomic moments, but only the total 
moment in the unit cell. And in an AFM material this is by definition = 
zero.

If you are dealing with a  Ferri-magnet, you may use FSM. Again you can 
only constrain the total moment, but using partially antiferromagnetic 
starting configurations (case.inst: flip the spin for some atoms), you may 
have a chance (no guarantee) to stabilize ferrimagnetic solutions with a 
certain total moemnt.

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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