CASTEP > Tasks in CASTEP > Setting up CASTEP calculations > Requesting electronic, structural, and vibrational properties > Requesting electron localization function

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

  1. Choose Modules | CASTEP | Calculation from the menu bar to display the CASTEP Calculation dialog.
  2. Select the Properties tab.
  3. Check the Electron localization function checkbox in the list of properties.
See Also:

Electron localization function
CASTEP Calculation dialog

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