Systems:
- Arbitrary ordered and disordered two- and three-dimensional periodic systems
- Surfaces in cluster or slab approximation
- Surfaces as half-infinite systems
- Clusters embedded in two- or three-dimensional periodic hosts
Calculation Modes:
- Non-relativistic: for non-magnetic systems
- Scalar-relativistic: paramagnetic and spin-polarized systems, non-collinear spin structures, and arbitrary spin spirals
- Fully relativistic: handles paramagnetic and spin-polarized systems with non-collinear spin structures and commensurate spin spirals
Electronic Properties:
- Self-Consistent Field (SCF) potential
- Dispersion relation
- Bloch spectral function
- Density of states
- Finite temperature: lattice vibrations and spin fluctuations treated by the alloy analogy model (AAM), available for nearly all property calculations
Ground State Properties:
- Spin and orbital moments
- Hyperfine fields
- Magnetic form factors
- Magnetic anisotropy
- Coupling tensors
- Exchange coupling, including multi-site terms
- Spin–lattice coupling
Response Functions:
- Spin and orbital susceptibility
- Knight shift
- Charge, spin, and orbital conductivity tensors
- Tensors of spin, orbital, and hyperfine Edelstein effects
Spectroscopic Properties:
- Valence band photoemission
- Core level photoemission
- Non-relativistic appearance potential spectroscopy
- Non-relativistic and fully relativistic Auger electron spectroscopy
- X-ray absorption, emission, magneto-optics, and scattering, including non-dipole terms
- Magnetic Compton scattering
- Optical conductivity tensor, including non-dipole terms