Subhradip Ghosh wrote:
> I would like to know how the latest version of espresso can be used to do
> paramagnetic calculation? Would nspin=1 be enough?
Dear Subhradip,
a "material" can be paramagnetic, not a "calculation". Actually, materials
can be paramagnetic, diamagnetic, ferromagnetic, antiferromagnetic, ...
Calculations can be either "spin polarized" (nspin = 2) or "not spin
polarized" (nspin = 1).
Putting nspin=1 would mean to neglect spin polarization effects at all.
This is a good approximation in a closed shell system, where all spin
up and spin down levels are the same and there are no unpaired spins.
Regards,
Davide
