Setting electronic options

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 through 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

See Also:

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