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.

See Also:


BIOVIA Materials Studio 2020 Help: Thursday, October 17, 2019
Legal Notices