 | |
| Developer(s) | CASTEP developers group |
|---|---|
| Stable release | 24.1
/ 5 April 2024 |
| Repository | |
| Written in | Fortran 2003 with OpenMP and MPI |
| Operating system | Linux, MacOS, Windows |
| Type | Density Functional Theory (simulation) |
| License | Academic (worldwide) / Commercial |
| Website | www |
CASTEP is a shared-source academic and commercial software package which uses density functional theory with a plane wave basis set to calculate the electronic properties of crystalline solids, surfaces, molecules, liquids and amorphous materials from first principles. CASTEP permits geometry optimisation and finite temperature molecular dynamics with implicit symmetry and geometry constraints, as well as calculation of a wide variety of derived properties of the electronic configuration. Although CASTEP was originally a serial, Fortran 77-based program, it was completely redesigned and rewritten from 1999 to 2001 using Fortran 95 and MPI for use on parallel computers by researchers at the Universities of York, Durham, St. Andrews, Cambridge and Rutherford Labs.