Requesting electron localization function
Electron localization function (ELF) provides a useful qualitative description of chemical bonding. CASTEP can calculate ELF at the end of a run and return the results for volumetric analysis.
To request an ELF calculation
- Choose Modules | CASTEP | Calculation from the menu bar to display the CASTEP Calculation dialog.
- Select the Properties tab.
- Check the Electron localization function checkbox in the list of properties.