CASTEP > Dialogs in CASTEP > CASTEP Analysis dialog > Electron density difference selection

Electron density difference selection

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

Results file: Select the CASTEP results file from which the information required to visualize the electron density difference 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.

Use atomic densities: When checked, the electron density difference with respect to the sum of the atomic densities will be created. If unchecked, the density difference with respect to the sum of the densities of sets of atoms will be created.

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

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

Analysis based on atomic densities requires the presence of a binary file with the extension .chdiff; analysis based on sets of atoms requires that for each set of input files, seed_Subset*.*, there are binary files with the extension .check present.

Access methods

Menu Modules | CASTEP | Analysis | Electron density difference
Toolbar CASTEP | Analysis | Electron density difference
See Also:

Analyzing CASTEP results
Visualizing volumetric data
CASTEP Analysis dialog

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