Density of states selection
Checking the Density of states checkbox on the Properties tab displays options for calculating electronic energies on the Monkhorst-Pack mesh of k-points.
Energy range: Specify the maximum energy above the Fermi level for which density of states will be calculated. Default = 10 eV.
k-point set: Specify the quality of the k-point set for the density of states calculation. Each setting corresponds to a particular separation between neighboring k-points in the Monkhorst-Pack grid. Default = Medium.
Calculate PDOS: When checked, indicates that the information required to generate partial and local densities of states will also be calculated.
More...: Provides access to the CASTEP Density of States Options dialog, which allows you to set additional parameters, including the k-point set specification.
Access methods
Menu | Modules | CASTEP | Calculation | Properties | Density of states |
Toolbar | | Calculation | Properties | Density of states |
See Also:
Properties tab - CASTEP Calculation dialog
Requesting density of states
Phonon density of states
Density of states and partial density of states