Requesting electronic, structural, and vibrational properties

CASTEP can calculate a number of electronic, structural, and vibrational properties, either as part of an Energy, Geometry Optimization, or Dynamics calculation, or during a separate Properties run.

The descriptions below assume that you are requesting properties as part of another CASTEP calculation. You can also request properties separately after a CASTEP calculation completes, using the Properties option for the Task on the Setup tab.
When you request only calculation of properties, you can configure the run in the same way as described here. However, ensure that the output files from a suitable SCF run are available in the appropriate Project directory.
You can request multiple properties when preparing a CASTEP job.

CASTEP can calculate a wide range of properties, each of which is described in more detail in the topics listed below:

The Population analysis checkbox on the Properties tab of the CASTEP Calculation dialog is checked by default.

CASTEP produces electronic properties data by running separate non-self-consistent calculations. This means that Band structure, Density of states, Optical properties, and Vibrational properties calculations all generate their own output files. Population analysis, Polarization, and Stress properties are calculated as part of the main run, each storing their output in a .castep file. CASTEP generates the Electric field response either as part of a Vibrational properties calculation, in which case the output is in the appropriate .castep file, or as a separate calculation.

See Also:

Mulliken population analysis
Hirshfeld charge analysis
Phonon density of states
Density of states and partial density of states
Optical properties
Electron localization function
CASTEP Calculation dialog