Density of states selection

The following options are available when Density of states is selected from the list of properties.

Results file: Select the CASTEP results file from which the density of states 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 density of states graph. Available options are:

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.

PDOS analysis formalism is not valid for high energy states in the conduction band: PDOS representation will usually decay to zero at about 20 eV above the Fermi level. This is related to the fact that expansion of essentially free electron states in terms of a limited number of atomic-like basis functions is impossible to carry out with any degree of accuracy. Only the valence band and lower part of the conduction band are meaningful in the PDOS plot.

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:

Total - contributions from both spin-up and spin-down eigenstates are summed
Alpha - contributions from spin-up eigenstates only
Beta - contributions from spin-down eigenstates only
Alpha and Beta - contributions from both spin-up and spin-down eigenstates are displayed in a butterfly plot
Spin - difference between contributions from spin-up and spin-down eigenstates is displayed
Total and Spin

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

If you have calculated DOS for a spin polarized system with a non-zero initial spin and the total spin is not optimized only the Total option is available. In this case, two charts will automatically be displayed, <seedname> DOS Alpha.xcd and <seedname> DOS Beta.xcd.

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

Scissors: Specify the scissors operator to be used in plotting the density of states.

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.

Atom Selection...: Opens the Atom Selection dialog.

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

View: Displays the density of states using the options specified.

Access methods

Menu	Modules \| CASTEP \| Analysis \| Density of states
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Density of states selection

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