- 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)

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

- 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

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

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

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

- 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

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

- 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.

Retrieved from http://www.castep.org/Prop/Prop

Page last modified on March 29, 2014, at 12:57 AM