Variety of different constitutive models and homogenisation approaches, Fast spectral solver, Free and open-source, Integrated into commercial Finite Element Method solver, Pre- and post-processing tools
All-electron, Full-Potential, Local-Orbital electronic structure code with fixed atomic-like basis set, designed for easy handling, high accuracy, efficiency, and stability of the numerics (up to 300 atoms on single-CPU machines)
Special features
Relativistic effects in four variants (non-relativistic, scalar relativistic [two variants], full relativistic [four component Dirac]); optimization of atomic positions via calculation of forces for non-relativistic and scalar relativistic modes; variable quantization axis in the case of full relativistic spin polarized calculations.
LSDA+U and GGA+U for two different functionals (around mean field and atomic limit) and for two different projections, in all four relativistic modes; orbital polarization correction in spin-dependent and spin-independent variants
Fixed spin moment calculations for all four relativistic modes.
All 230 space groups implemented
Further features:
Finite nuclei
Charged systems: virtual crystal approximation, jellium, and molecular charge
Open core calculations for 4f systems or simulation of core holes
Calculation of optical spectra (not in full relativistic mode)
De Haas – van Alphen module
Scaling of the exchange field ("LSDA•x")
Band structure plots on symmetry lines, including so-called fat bands (band weights)
Topological insulators: Z2 invariants for all systems
Weyl semi metals: determination of Weyl points
Band-unfolding for the interpretation of ARPES data
Projected densities of states with variable quantization axis
Molecular-orbital projected density of states and band weights; - Wannier function module (maximally projected Wannier functions)
Calculation of surface states from Wannier models;
Module pyfplo for scripting and input manipulation
Module Xfplo (visualization of structures and Fermi surfaces; structure and symmetry manipulation; cif importer; display of Wannier functions and grid output functions)
Atomic-scale first-principles solver for solids and molecules. Suitable for both close-packed and open systems, allows for full lattice relaxation. Limitations: pseudopotential, multicomponent systems, paramagnetism.
