The Calculation dialog allows you to set up and run a CASTEP calculation.
It contains the following tabs:
Run: Runs a job using the settings specified. The results are placed in a subfolder of the current Materials Studio project directory.
This button is enabled only when the current 3D model document contains a periodic structure.
Run | Copy Script: Converts the current settings to a script and copies the script to the clipboard. Refer to the Generating scripts topic for more information on using sections of scripts generated from a dialog.
Files...: Provides access to the CASTEP Job Files dialog which 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.Help: Displays the Help topic for the current tab.
|Menu||Modules | CASTEP | Calculation|
Dialogs in CASTEP
Setup tab - CASTEP Calculation dialog
Electronic tab - CASTEP Calculation dialog
Properties tab - CASTEP Calculation dialog
Job Control tab - CASTEP Calculation dialog