CASTEP > Dialogs in CASTEP > CASTEP Analysis dialog > Phonon density of states selection > CASTEP Phonon DOS Analysis Options dialog

The CASTEP Phonon DOS Analysis Options dialog allows you to specify the parameters that control the phonon 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 3 × 3 × 3 or larger Monkhorst-Pack grid. 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.

Normalization: Select the required normalization scheme from the dropdown list. Available options are:

- 1 - the integral of the generated density of states is 1.
- 3N - the integral of the generated density of states is the total number of vibrational degrees of freedom.

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

Cancel: Closes the dialog without updating any settings.

Help: Displays

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Phonon density of states selection - CASTEP Analysis dialog

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