Electronic options must be set for Energy, Geometry Optimization, Dynamics, Elastic Constants, and TS Search calculations. The settings used for Properties calculations are copied from the input files of the calculation that is to be restarted and are unaffected by any changes made via the interface.

The basic controls used to define the calculations are available on the Setup and Electronic tabs of the CASTEP Calculation dialog. The important settings that you might need to modify are:

- Quality - determines how accurate and how expensive the calculation will be
- System parameters - describe the charge and spin state of the system
- Exchange-correlation functional - determines the level of the DFT description
- Pseudopotentials - affect both the accuracy and the cost of the calculation
- Basis set - specifies the quality of the plane wave basis set
- k-points - determine the accuracy of the Brillouin zone sampling
- SCF - specifies the scheme that is to be used for electronic minimization

Setting up CASTEP calculations

Setting up a geometry optimization

Setting up a molecular dynamics calculation

Setting up a transition state calculation

Setting up an elastic constants calculation

Setting up a calculation on an isolated molecule

Requesting electronic, structural, and vibrational properties

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