Orbitals selection

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

Results file: Select the CASTEP results file from which the orbitals 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.

Filter: Choose which orbitals are displayed in the table:

Alpha - displays data only for alpha-spin orbitals (spin up)
Beta - displays data only for beta-spin orbitals (spin down)

For non-spin-polarized calculations, this option is not available.

The orbital analysis table, below the Filter dropdown list, lists the eigenvalues and other information about each orbital. The list starts with the lowest energy orbital. Other information contained in the table includes:

N - number of the orbital, with 1 corresponding to the lowest energy orbital
s - spin, + for alpha, and - for beta.

In a non-spin-polarized calculation, all orbitals are labeled +.

From - lowest value of the energy of the Nth band at any k-point (in eV)
To - highest value of the energy of the Nth band at any k-point (in eV)

Scissors: Specify the scissors operator to be used in displaying the orbital eigenvalues.

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.

View isosurface on import: When checked, an isosurface will be created automatically when the orbital field is imported. The units for the isovalues are e/Å³.

Import: Imports the selected orbital field from the CASTEP results file into the current structure document.

Access methods

Menu	Modules \| CASTEP \| Analysis \| Orbitals
Toolbar	\| Analysis \| Orbitals

Orbitals selection

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