Subhradip Ghosh wrote: > Dear Davide, > > All I wanted to know is the following thing: How does espresso capture the > randomness in local moments in paramagnetic phase?
Ah, that's a different story! that's the right question! All calculations are zero temperature and they are like a snapshot of the system, with all spin frozen. At any finite T there will be spin excitation (magnons). In the past Baroni and Gebauer computed the magnon dispersion in a metal. The role of temperature is to destroy the magnetic order (FM and AFM) and above a transition temperature (T_Curie for FM and T_Neel for AFM) the system will behave as a paramagnet. This is not straightforward to do with a single ground state calculation.
