CASTEP > Dialogs in CASTEP > CASTEP Calculation dialog > Properties tab - CASTEP Calculation dialog

Properties tab

The Properties tab allows you to select the properties that will be computed as part of a CASTEP calculation.

Choose the properties you wish to compute by checking the appropriate checkboxes in the list. Once you select a properties checkbox, additional options may be displayed below the list.

The following topics describe the various properties options in more detail:

Band structure selection

Core level spectroscopy selection

Density of states selection

Electron density difference selection

Electron localization function selection

Electronic excitations selection

NMR selection

Optical properties selection

Orbitals selection

Phonons selection

Polarizability, IR and Raman spectra selection

Population analysis selection

Stress selection

Access methods

Menu Modules | CASTEP | Calculation | Properties
Toolbar CASTEP | Calculation | Properties
See Also:

CASTEP Calculation dialog
Setup tab - CASTEP Calculation dialog
Electronic tab - CASTEP Calculation dialog
Job Control tab - CASTEP Calculation dialog
CASTEP Job Files dialog
CASTEP Properties

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