CASTEP > Tasks in CASTEP > Setting up CASTEP calculations > Requesting electronic, structural, and vibrational properties > Requesting orbital analysis

Requesting orbital analysis

Although wavefunctions are generated by every CASTEP run, they are not returned to the client by default, as the file containing the wavefunctions is very large. To perform orbital analysis it is necessary to explicitly request that these files be returned to the client.

Orbitals are required to calculate the STM profile.

To perform an orbitals analysis

  1. Choose Modules | CASTEP | Calculation from the Materials Studio menu bar.
  2. Select the Properties tab.
  3. Check the Orbitals option on the properties list.
See Also:

CASTEP Calculation dialog

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