Tasks in CASTEP

The CASTEP module allows you to perform first-principles quantum mechanical calculations in order to explore the properties of crystals and surfaces in the solid state. CASTEP can currently perform several different tasks:

Each of these calculations can be set up so that it generates specified chemical and physical properties. An additional task, known as a properties calculation, allows you to restart a completed job to compute additional properties that were not calculated as part of the original run.

There are a number of steps involved in running a CASTEP calculation, which can be grouped as follows:

To select a CASTEP task

  1. Choose Modules | CASTEP | Calculation from the menu bar to display the CASTEP Calculation dialog.
  2. Select the Setup tab.
  3. Select the required CASTEP task from the Task dropdown list.

The following topics provide more detail about the various steps involved in setting up and running a CASTEP calculation:


Geometry Optimization


Elastic Constants

Transition State Search

Transition State Confirmation


Modeling disorder in solids

Setting up CASTEP calculations

Analyzing CASTEP results

CASTEP tutorials are available to lead you through the various procedures in a step-by-step manner.

See Also:

Theory in CASTEP
Dialogs in CASTEP

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