CASTEP > CASTEP jobs > CASTEP file formats > param

CASTEP file formats - PARAM

The .param file contains all of the control parameters required to run a CASTEP job, including the type of calculation, the charge, the spin state, and convergence tolerances. The file consists of lines containing keywords and associated values.

A .param file is generated by Materials Studio when you launch a calculation or when you click the Save Files button on the CASTEP Job Files dialog. Job options selected via the interface appear as keywords in the resulting .param file.

Under certain circumstances, you may wish to manually add keywords to a .param file. The procedure is described in the topic Running CASTEP in standalone mode.

The following rules govern keywords in the .param file:

Recognized units and their identifiers are listed in the UNIT keyword topics. If no units are specified, the default units will be assumed.

Keywords and their values are fully described in the topic CASTEP keywords.

See Also:

CASTEP keywords
CASTEP parameters keywords
CASTEP file formats
CASTEP jobs

Accelrys Materials Studio 8.0 Help: Wednesday, December 17, 2014
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