Main features:

  • all-electron implementation of density functional theory (DFT)
  • full-potential linear muffin-tin orbital method (FP-LMTO)
  • relativistic effects plus spin-orbit coupling (SOC)
  • collinear magnetic structures and fixed spin moment calculations
  • inter-atomic exchange parameters Jij
  • disorder included via virtual crystal approximation (VCA)
  • versatile output: dos, bands, fat bands, Fermi surfaces, charge densities...
  • three levels of MPI parallelization: inter-k, intra-k and Fourier mesh
  • good scalability up to thousands cores

Beyond-DFT methods:

  • DFT+U
  • DFT+DMFT
    • full self-consistence over self-energy and electron density
    • two sets of local orbitals
    • Spin-Polarized T-matrix Fluctuation-exchange (SPTF) solver
    • Hubbard I approximation
    • Exact diagonalization (ED) solver
    • Generalized tensor moment decompositions
  • self-interaction correction (SIC)