The CASTEP Job Files dialog allows you to save input files for a CASTEP calculation without running the job, or to run a job using an existing set of input files.
This functionality is provided for users who need to run the CASTEP server program in standalone mode, or who wish to edit the CASTEP input files in order to gain access to features not supported by the CASTEP interface.
Save Files: Saves the input files required to run the CASTEP job on the server but does not submit the job.
The Save Files button is enabled only when the current 3D model document contains a suitable periodic structure.
The input files are placed in a subfolder of the current Materials Studio project directory and the primary CASTEP input (.param) file is displayed in the Project Explorer.
Run Files: Runs a CASTEP job using an existing set of input files.
The Run Files button is enabled only when the current document is a CASTEP input (.param) file.
The job is submitted using the settings specified on the Job Control tab.
The results files will be placed in a subfolder of the current Materials Studio project directory.
When band structure, density of states or optical properties are requested, additional input files will be produced for each property. This is because these properties must each be calculated using a separate run of the CASTEP server. These additional input files are named according to the property they are intended to calculate.
In such situations, selecting the input file for the main task and pressing the Run Files button runs all of the input files in a single job.
|Menu||Modules | CASTEP | Calculation | Files...|
|Toolbar||| Calculation | Files...|
CASTEP file formats
CASTEP Calculation dialog