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 |
 | Calculation | Properties | Core level spectroscopy
|
See Also:
Properties tab - CASTEP Calculation dialog
Requesting core level spectroscopy
Core level spectroscopy