[Wien] optimization

[Stefaan Cottenier]

>             I have a question about optimizing the lattice constant. If 
> the system is magnetic is it necessary to use spin-polarized 
> calculations for optimizing the lattice constat, or one can do this with 
> a non-spin polarized calculations then use the optimum lattice constant 
> to perform spin-polarized calculations?

You have to use spin-polarized calculations throughout. (Verify this for 
yourself with bcc Fe: the equilibrium lattice constant with or without 
spin-polarization will not be the same.)

Stefaan