CASTEP > Dialogs in CASTEP > CASTEP Analysis dialog > Band structure selection

Band structure selection

The following options are available when Band structure is selected from the list of properties.

Results file: Select the CASTEP results file from which the band structure 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.

Energy units: Specify the energy units to be used for the dispersion graph. Available options are:

Scissors: Specify the scissors operator to be used in plotting the band structure.

The scissors operator is only applied for insulating systems, which have a clear separation between valence band and conduction band states. It is ignored for metallic systems.

Graph style: Specify the style to be used for the band structure graph. Available options are:

Show DOS: When checked, indicates that a density of states from the specified results file will be displayed, together with the band structure graph.

Full DOS: When selected, indicates that the total density of states will be displayed.

Partial: When selected, indicates that the partial density of states (PDOS) will be displayed.

The angular momenta to be included in the PDOS display can be controlled using the s, p, d, f, and Sum checkboxes.

When the appropriate structure document is active and atoms are selected, the contribution to the density of states from the selected atoms will be plotted. Otherwise, the contribution from all atoms is considered.

Display DOS: Specify which spin components should be plotted in the density of states graph. For a spin-polarized calculation, the supported options are:

When a non-spin-polarized CASTEP calculation is analyzed, only the Total option is available.

Function: Specify whether to plot the untreated DOS or the integrated density of states (the number of states).

More...: Provides access to the CASTEP DOS Analysis Options dialog which allows you to specify parameters controlling the density of states integration method.

The Full, Partial, Display DOS, and More... options are enabled only if Show DOS is checked.

View: Displays the band structure using the options specified.

If you have calculated DOS for a spin polarized system with a non-zero initial spin and the total spin is not optimized two charts will automatically be displayed, <seedname> Band Structure Alpha.xcd and <seedname> Band Structure Beta.xcd.

Access methods

Menu Modules | CASTEP | Analysis | Band structure
Toolbar CASTEP | Analysis | Band structure
See Also:

Analyzing CASTEP results
Displaying band structure charts
CASTEP Analysis dialog
CASTEP DOS Analysis Options dialog

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