.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.
.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
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
.paramfile are set to their default values.
Recognized units and their identifiers are listed in the UNIT keyword topics. If no units are specified, the default units will be assumed.
COMMENT) and blank lines are ignored.
Keywords and their values are fully described in the topic CASTEP keywords.
CASTEP parameters keywords
CASTEP file formats