• DFT XC-functionals LDA, PW91, PBE, RPBE, PBEsol, WC
  • Hybrid functionals PBE0, B3LYP, sX-LDA, the HSE family of functionals (including user-defined parameterisation)
  • LDA+U and GGA+U
  • Semi-empirical dispersion corrections (DFT+D)

Structural methods

  • Full variable-cell geometry optimisation using BFGS, LBFGS and TPSD
  • Geometry optimisation using internal co-ordinates
  • Geometry optimisation using damped molecular dynamics
  • Transition-state search using LST/QST method

Molecular Dynamics

  • Molecular Dynamics including fixed and variable-cell MD
  • NVE, NVT, NPH and NPT ensembles
  • Path-integral MD for quantum nuclear motion

Vibrational Spectroscopy

  • Phonon dispersion and DOS over full Brillouin-Zone using DFPT methods
  • Phonon dispersion and DOS over full Brillouin-Zone using supercell methods
  • IR and raman intensities

Dielectric Properties

  • Born effective charges and dielectric permittivity
  • Frequency-dependent dielectric permittivity in IR range
  • Wannier Functions
  • Electrostatic correction for polar slab models

Solid-state NMR spectroscopy

  • Chemical Shifts
  • Electric Field Gradient tensors
  • J-coupling

Optical and other Spectroscopies

  • EELS/ELNES and XANES Spectra
  • Optical matrix elements and spectra

Electronic properties

  • Band-structure calculations
  • Mulliken population analysis
  • Hirshfeld population analysis
  • Electron Localisation Functions (ELF)


  • Supports Vanderbilt ultrasoft and norm-conserving pseudopotentials
  • Built in "On The Fly" pseudopotential generator
  • Self-consistent Pseudpotentials
  • (non self-consistent) PAW for properties calculations

Electronic Solvers

  • Block Davidson solver with density mixing
  • Ensemble DFT for metals

Code and Parallelism

  • Runs on machines from a PC to a supercomputer
  • Modern code written in modular fashion in Fortran 95
  • Parallel execcution using MPI
  • Data distribution over plane-waves, k-points and bands
  • CML output for interfacing to external tools such as jmol.