CASTEP > Dialogs in CASTEP > CASTEP Analysis dialog > Population analysis selection

Population analysis selection

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

Results file: Select the CASTEP results file from which the population analysis 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.

Assign charges to structure: Imports the selected charges into the active structure document and assigns them to each atom. You can see the charges by labeling the atoms according to their charge. Select the type of charges that you wish to import from the dropdown list, available options are:

Assign spins to structure: Imports the selected spins into the active structure document and assigns them to each atom. You can see the spins by labeling the atoms according to their spin. Select the type of spins that you wish to import from the dropdown list, available options are:

Assign Mulliken bond orders to structure: Imports Mulliken bond orders into the active structure document and assigns them to each bond.

Access methods

Menu Modules | CASTEP | Analysis | Population analysis
Toolbar | Analysis | Population analysis
See Also:

CASTEP Analysis dialog
Viewing fields, surfaces, and slices
Project Explorer
Labeling structures

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