CASTEP Calculation dialog

The Calculation dialog allows you to set up and run a CASTEP calculation.

It contains the following tabs:

Setup: Allows you to choose the type and quality of calculation that CASTEP will perform, along with other basic input options, including exchange-correlation functional, spin polarization, and total charge.
Electronic: Allows you to set the parameters associated with the electronic Hamiltonian. These include the basis set, pseudopotentials, SCF convergence criteria, and integration accuracy.
Properties: Allows you to select the properties that will be computed as part of a CASTEP calculation. These include electronic properties (such as band structure, density of states, and population analysis), optical properties, vibrational properties, and stress.
Job Control: Allows you to specify settings for the CASTEP job.

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.

Access methods

Menu	Modules \| CASTEP \| Calculation
Toolbar	\| Calculation

CASTEP Calculation dialog

See Also: