CASTEP > Tasks in CASTEP > Setting up CASTEP calculations > Requesting electronic, structural, and vibrational properties

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.

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 Setup tab.
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:

Requesting band structure

Requesting core level spectroscopy

Requesting density of states

Requesting electron density difference analysis

Requesting electron localization function

Requesting electronic excitations

Requesting Fermi surface data

Requesting NMR properties

Requesting optical properties

Requesting orbital analysis

Requesting vibrational properties

Requesting polarizability, IR and Raman spectra

Requesting population analysis

Requesting stress analysis

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 appropriate .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 .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

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