CASTEP > Dialogs in CASTEP > CASTEP Calculation dialog > Properties tab > Core level spectroscopy selection - Properties tab: CASTEP Calculation dialog

Core level spectroscopy selection

Checking the Core level spectroscopy checkbox on the Properties tab displays options for calculating core level spectra.

Energy range: Specify the energy limit above the Fermi level for which core level spectra will be calculated. Default = 25 eV.

k-point set: Specify the quality of the k-point set for the core level spectroscopy calculation. Each setting corresponds to a particular separation between consecutive k-points on the reciprocal space path. Default = Medium.

Quality k-point separation (Å-1)
Coarse 0.04
Medium 0.025
Fine 0.015

More...: Provides access to the CASTEP Core Level Spectroscopy Options dialog, which allows you to set additional parameters, including the k-point set specification.

Access methods

Menu Modules | CASTEP | Calculation | Properties | Core level spectroscopy
Toolbar CASTEP | Calculation | Properties | Core level spectroscopy
See Also:

Properties tab - CASTEP Calculation dialog
Requesting core level spectroscopy
Core level spectroscopy

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