The following options are available when Phonon dispersion is selected from the list of properties.
Results file: Select the CASTEP results file from which the phonon dispersion information will be taken. When more than one set of results is available, use the button to browse the current directory and appropriate subdirectories for results files.
Units: Specify the frequency units to be used for the phonon dispersion graph. Available options are:
Graph style: Specify the style to be used for the band structure graph. Available options are:
Show DOS: When checked, indicates that a phonon density of states from the specified results file will be displayed, together with the phonon dispersion graph.
Display DOS: Specify the type of the phonon density of states that will be displayed. Available options are:
When atoms are selected in the active structure document, the contribution to the phonon density of states from only the selected atoms will be plotted. Otherwise, the contribution from all atoms is considered.
More...: Provides access to the CASTEP Phonon DOS Analysis Options dialog which allows you to specify parameters that control the density of states integration method and DOS normalization scheme.
The DOS display and More options are enabled only if Show DOS is checked.
View: Displays the phonon dispersion using the options specified.
|Menu||Modules | CASTEP | Analysis | Phonon dispersion|
|Toolbar||| Analysis | Phonon dispersion|
Displaying phonon dispersion and density of states
CASTEP Analysis dialog
CASTEP Phonon DOS Analysis Options dialog