[Wien] magnetism calculation in Wien2K

[Stefaan Cottenier]

>      How to distinguish the paramagnetism (PM),
> ferromagnetism (FM) and
> antiferromagnetism (AFM) of materials, besides the
> comparing the
> their total energies?

Comparing total energies is usually the way to go. You might play with  
the non-collinear code to find the orientations of the moment  
'automatically', always within what your (super)cell allows. The  
Stoner criterium applied to a paramagnetic DOS might give information  
too.

>      If the calculated result shows that the system
> have magnetic
>  moment,
> must the material be FM? Do the material have the
> possibility of PM ?

Sure it can be paramagnetic, it all depends on the total energy. It  
can be AF as well... A truly paramagnetic state cannot be calculated  
in wien2k, and is approximated by a 'non-magnetic state' (which  
Gerhard Fecher called a non-word once in this list).

Stefaan


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