CASTEP file formats
The CASTEP server program is a file-based application. It requires input files and produces a number of output files. The precise number and type of output files produced depends on the details of the CASTEP job being performed.
The table below summarizes information on the format and purpose of all the major file types, and provides links to further information.
| File type | Input or Output | Brief description |
|---|---|---|
| .param | Input | General input file (text) |
| .cell * | Input | Structure input file (text) |
| .castep | Output | Report on the calculation (text) |
| .check, .castep_bin * | Output | Charge density, wavefunctions, structure, and so on (binary) |
| .bands * | Output | Eigenvalues (text) |
| .cst_esp * | Output | Electrostatic potentials (binary) |
| .geom * | Output | Geometry optimization trajectory data (text) |
| .md * | Output | Molecular dynamics trajectory data (text) |
| .ts * | Output | Transition state search trajectory data (text) |
| .phonon * | Output | Phonon data (text) |
| .pdos_weights * | Output | Weights required to calculate PDOS (binary) |
| .cst_ome * | Output | Matrix elements required to calculate optical properties (binary) |
| .elf * | Output | Electron localization function, ELF (binary) |
.bib
|
Output | Bibliography file in BibTeX format (text) |
| .otfg * | N/A | Information required for generating pseudopotential files on the fly stored on the client (text) |
| .tddft | Output | Results of a CASTEP calculation of excitations in the time-dependent DFT approach |
* These files are hidden by default, so they will not appear in the Materials Studio Project Explorer; these files are only visible in the Windows File Explorer if Windows on your machine is configured to show hidden files.