CASTEP
CASTEP is a full-featured materials modelling code based on a first-principles quantum mechanical description of electrons and nuclei. It uses the robust methods of a plane-wave basis set and pseudopotentials.
License
The CASTEP code is available under a free of charge license to all UK academic
research groups under the terms of an agreement between STFC, York University (for UKCP) and Accelrys Inc.
To sign up for a UK academic license please download the three license forms and follow the instructions.
Unfortunately the agreement covers only academics working at a UK institution, and researchers outside the UK are not eligible for a free license. CASTEP
may be purchased from Accelrys who do offer academic pricing.
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.
Capabilities
Hamiltonians
- DFT XC-functionals LDA, PW91, PBE, RPBE, WC, BLYP
- Hybrid functionals PBE0, B3LYP, Sx-LDA
- LDA+U and GGA+U
Pseudopotentials
- 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
Structural methods
- Full variable-cell geometry optimisation using BFGS
- Geometry optimisation using internal co-ordinates
- Geometry optimisation using damped molecular dynamics
- Molecular Dynamics including variable-cell MD and NVE, NVT and NPH ensembles
- Transition-state search using LST/QST method
- Genetic Algorithms
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 tensor at nuclui
- J-coupling
Optical and other Spectroscopies
- EELS/ELNES and XANES Spectra
- Optical matrix elements and spectra
Electronic properties
- Band-structure calculations
- Mullikan population analysis
- Electron Localisation Functions (ELF)
Project
Registered: 2007-05-04 10:07
Activity Percentile: 69.23%
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