CASTEP > Dialogs in CASTEP > CASTEP Calculation dialog > Properties tab > Density of states selection - Properties tab: CASTEP Calculation dialog

Checking the Density of states checkbox on the Properties tab displays options for calculating electronic energies on the Monkhorst-Pack mesh of k-points.

Empty bands: Specify the number of empty bands (in addition to occupied bands) to be included in the density of states calculation. Default = 12.

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 |

Properties tab - CASTEP Calculation dialog

Requesting density of states

Phonon density of states

Density of states and partial density of states

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