[Wien] Magnetism of dilute alloys

[Stefaan Cottenier]

> I note that the value RMT = 2.25 in my calculation FeZn35 and the value 
> is generated automatically according the structure parameters of the 
> system. In my opinion, the limitation of the value is zero, in my 
> opinion, the calculation equates to VASP in this case.

(I'm sorry, I don't catch the meaning of your last sentence.)

> My question is whether the value RMT will effect the magnetism property 
> of a metal system? How to choose the value of RMT?

The value of RMT should not affect the type of result you get (i.e. 
whether you find a magnetic or nonmagnetic solution). Small changes in 
RMT will changes to some extent the value of the spin moment reported in 
:MMIxxx, because the latter is the spin moment *within* the muffin tin 
sphere. However, this is only an apparent change. Roughly spoken, you 
get the same charge and spin densities, irrespective of the value of 
RMT. Only the portion of the total spin moment (:MMTOT) which you assign 
to a particular atom (:MMIxxx) is different.

Stefaan