The Population analysis checkbox is checked by default. When this is checked the Properties tab displays options for controlling the calculation of Mulliken charges (including partial charges for each angular momentum component), Mulliken spins (for spin-polarized calculations), and Mulliken bond populations. Hirshfeld charges are always calculated when the Population analysis checkbox is checked.
Distance cutoff for bond populations: Specify the maximum interatomic distance, in Å, to be considered in the bond population calculation. Default = 3.0 Å.
Calculate band populations: When checked, indicates that the contribution to Mulliken populations from each band will be calculated, in addition to the Mulliken charges.
For disordered crystals population analysis cannot be performed and any these settings will be not be used.
|Menu||Modules | CASTEP | Calculation | Properties | Population analysis|
|Toolbar||| Calculation | Properties | Population analysis|
Properties tab - CASTEP Calculation dialog
Requesting population analysis
Mulliken population analysis
Hirshfeld charge analysis