CASTEP > Dialogs in CASTEP > CASTEP Analysis dialog > Density of states selection > CASTEP DOS Analysis Options dialog

The CASTEP DOS Analysis Options dialog allows you to specify the parameters controlling the density of states integration method.

Integration method: Select the method to be used for integrating the density of states results from the dropdown list. Supported methods are:

- Smearing - Gaussian broadening is applied to the eigenvalues obtained from the CASTEP calculation.
- Interpolation - eigenvalues (and partial weights for a partial density of states) from the CASTEP calculation are interpolated onto a finer k-point grid.

The Interpolation method provides an improved representation of the density of states. However, it can only be used when eigenvalues are available on a Monkhorst-Pack grid with 3 or more points in each direction. The k-point set for density of states calculations can be specified on the CASTEP Density of States Options - Properties tab on the CASTEP Calculation dialog. If the Interpolation method cannot be used for the selected results, it will be absent from the dropdown list.

Smearing width: Specify the Gaussian broadening to be used.

This option is enabled only if the Smearing integration method is selected.

Accuracy level: Specify the quality of the interpolation to be used. Available options are:

- Coarse - Interpolates onto a k-point grid of about 50×50×50
- Medium - Interpolates onto a k-point grid of about 100×100×100
- Fine - Interpolates onto a k-point grid of about 200×200×200

Instrument broadening: Specify an additional broadening to be applied to the interpolated density of states.

The Accuracy level and Instrument broadening options are enabled only if the Interpolation integration method is selected.

Number of points per: Specify number of points per 1 eV or per 1 Ha energy range. Use high settings to generate charts that remain smooth after a zoom-in operation.

OK: Updates the settings with any changes and closes the dialog.

Cancel: Closes the dialog without updating any settings.

Help: Displays

Access methods

Menu | Modules | CASTEP | Analysis | Density of states | More... |

Menu | Modules | CASTEP | Analysis | Band structure | More... |

Toolbar | | Analysis | Density of states | More... |

Toolbar | | Analysis | Band structure | More... |

Phonon density of states

Density of states and partial density of states

Density of states selection - CASTEP Analysis dialog

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