Electron density selection

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

Results file: Select the CASTEP results file from which the electron density 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.

Density field: Select the type of density field to be imported. For a spin-polarized calculation, the supported options are:

• Total density - the total electron density
• Spin density - the difference between alpha- and beta-electron densities
• Alpha density - the density of spin-up electrons
• Beta density - the density of spin-down electrons

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

View isosurface on import: When checked, an isosurface will be created automatically when the density field is imported.

Save density to file: Creates a plain text file that contains either the charge density or, for spin-polarized calculations, the charge and spin density on a uniform grid in real space. The file has the extension .charg_frm.

This file is hidden by default. Use the Tools | Folder Options... | View | Show hidden files and folders option in the Windows File Explorer to access the file.

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

Access methods

Menu	Modules | CASTEP | Analysis | Electron density
Toolbar	| Analysis | Electron density

See Also:

Analyzing CASTEP results
Visualizing volumetric data
CASTEP Analysis dialog