[Wien] structural minimization in a non-spinpolarized setting with a further spinpolarized calculations

[Stefaan Cottenier]

> I am wondering if it is appropriate to perform a structural relaxation
> in a non-spinpolarized setting and then continue with a spinpolarized
> calculations? Or should one always start with a spinpolarized setting
> from the very beginning?

I've encountered several cases where quite a different relaxed structure 
was found for a non-spinpolarized and spinpolarized case (although 
'quite different' depends of course on the kind of feature you are 
interested in). Hence, whenever you are interest in more than just a 
rough idea about the relaxed structure, I would say you'd better start 
with the kind of polarization you want to have in the end.

Stefaan