[Wien] spin and orbital moments and MA energie

Stefaan Cottenier Stefaan.Cottenier at fys.kuleuven.be
Tue Aug 23 22:40:35 CEST 2005


> In which file you can find or deduce the spin, orbital moments and
> the
> magnetocristalline anisotropy energies.

You need to do some work, this is not just magic which is printed
automatically.

Spin moments: :MMI in case.scf (read the usersguide...)
Orbital moments: lawpdm program, spin-orbit needed (read the usersguide)
MAE: compare total energies for different orientations of the moment,
spin-orbit needed (warning: needs A LOT of k-points, not a
straightforward quantity to calculate -- check the literature).

Stefaan



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