- Ground-state calculations:
- Self-consistent total energies, forces, stresses;
- Electronic minimization with iterative diagonalization techniques, damped-dynamics, conjugate-gradients;
- Kohn-Sham orbitals;
- Gamma-point and k-point sampling, and a variety of broadening schemes (Fermi-Dirac, Gaussian, Methfessel-Paxton, and Marzari-Vanderbilt);
- Separable norm-conserving and ultrasoft (Vanderbilt) pseudo-potentials, PAW (Projector Augmented Waves)
- Several exchange-correlation functionals: from LDA to generalized-gradient corrections (PW91, PBE, B88-P86, BLYP) to meta-GGA, exact exchange and hybrid functionals;
- Hubbard U (LDA+U);
- Berry's phase polarization;
- Spin-orbit coupling and noncollinear magnetism;
- Maximally-localized Wannier functions.
- Response properties (density-functional perturbation theory):
- Phonon frequencies and eigenvectors at any wavevector;
- Full phonon dispersions; inter-atomic force constants in real space;
- Translational and rotational acoustic sum rules;
- Effective charges and dielectric tensors;
- Electron-phonon interactions;
- Third-order anharmonic phonon lifetimes;
- Infrared and (non-resonant) Raman cross-sections;
- EPR and NMR chemical shifts;
- Spectroscopic properties:
- K- and L1-edge X-ray Absorption Spectra (XAS)
- Ab-initio molecular dynamics
- Car-Parrinello Molecular Dynamics;
- Microcanonical (Verlet) dynamics;
- Isothermal (canonical) dynamics - Nose-Hoover thermostats and chains;
- Isoenthalpic, variable cell dynamics (Parrinello-Rahman);
- Constrained dynamics;
- Born-Oppenheimer Molecular Dynamics;
- Microcanonical (Verlet) dynamics;
- Isothermal (canonical) dynamics - Anderson, Berendsen thermostats;
- Isoenthalpic, variable cell dynamics (Parrinello-Rahman);
- Constrained dynamics;
- Ensemble-DFT dynamics (for metals/fractional occupations);
- Structural Optimization:
- GDIIS with quasi-Newton BFGS preconditioning;
- Damped dynamics;
- Ionic conjugate-gradients minimization;
- Projected velocity Verlet;
- Transition states and minimum energy paths:
- Born-Oppenheimer nudged elastic band;
- Born-Oppenheimer string dynamics;
- Platforms:
Runs on almost every conceivable current architecture from
large parallel machines (IBM SP and BlueGene, Cray XT, Altix, Nec SX)
to workstations (HP, IBM, SUN, INtel, AMD) and single PCs running
Linux, Windows, Mac OS-X, including clusters of 32-bit or 64-bit Intel
or AMD processors with various connectivity (gigabit ethernet, myrinet,
infiniband...).
Fully exploits math libraries such as MKL for Intel CPUs,
ACML for AMD CPUs, ESSL for IBM machines.