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.
In the descriptions below, it is assumed that properties are being requested as part of
another CASTEP calculation. It is also possible to request properties separately after a CASTEP calculation has been carried out. This is done
using the Properties option, available under Tasks on the
The procedures used to determine properties in this way are identical to those described below but additionally, the output files from a suitable SCF run must be available in the appropriate local Project directory.
Multiple properties can be requested when the CASTEP job is setup. The properties are calculated when the Run button (or Run Files button) is clicked.
A wide range of properties can be calculated using CASTEP, 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.
Electronic properties data are produced in CASTEP by running separate non-self-consistent calculations. This means that
Band structure, Density of states, Optical properties, and
Vibrational properties calculations will all generate their own set of output files. Population
analysis and Stress properties are calculated as part of the main run. This output can be found in the
.castep file. The Electric field response is generated either as part of a
Vibrational properties calculation, in which case the output can be found in the appropriate
or as a separate calculation.
Mulliken population analysis
Hirshfeld charge analysis
Phonon density of states
Density of states and partial density of states
Electron localization function
CASTEP Calculation dialog