CASTEP > Tasks in CASTEP > Properties

CASTEP Properties

The CASTEP Properties task allows you to compute electronic, structural, and vibrational properties after the completion of a single-point energy, geometry optimization, or dynamics run on a 3D periodic system.

In order to calculate properties using the CASTEP Properties task, the results files from a suitable simulation must be present in the current project.

You can also use the Properties tab on the CASTEP Calculation dialog to request that such properties be calculated as part of a CASTEP run. You can view the results using the CASTEP Analysis dialog.

The properties that can be generated by CASTEP are:

See Also:

Tasks in CASTEP
CASTEP Energy task
CASTEP Geometry Optimization task
CASTEP Dynamics task
CASTEP Elastic Constants task
CASTEP Transition State Search task
Setting up CASTEP calculations
Analyzing CASTEP results
Requesting electronic, structural, and vibrational properties

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