CASTEP > Tasks in CASTEP > Setting up CASTEP calculations > Requesting electronic, structural, and vibrational properties > Requesting Fermi surface data

Requesting Fermi surface data

Fermi surfaces are generated from information from CASTEP calculations which is stored in the .bands output file. In order to ensure that the Fermi surface generated is accurate it is recommended that you use as many k-points as is computationally viable. Fermi surfaces can be considered as the equivalent to isosurfaces in reciprocal space.

To generate Fermi surfaces for any CASTEP calculation

  1. Choose Modules | CASTEP | Calculation from the Materials Studio menu bar.
  2. Select the Electronic tab on the CASTEP Calculation dialog and click the More... button to open the CASTEP Electronic Options dialog.
  3. Select the k-points tab and click the Separation radio button.
  4. Specify a value of 0.01 1/Å or less for the k-point separation. This ensures that enough k-points are used over the entire calculation for generating the Fermi surface data.

To generate Fermi surfaces for a CASTEP calculation with DOS properties

  1. Choose Modules | CASTEP | Calculation from the Materials Studio menu bar.
  2. Select the Properties tab.
  3. Check the Density of states option on the properties list and set the appropriate DOS options.
  4. Click the More... button to open the CASTEP Density of States Options dialog.
  5. Click the Separation radio button and specify a value of 0.01 1/Å or less. This ensures that enough k-points are used for generating the Fermi surface data without requiring such fine settings for the rest of the calculation.
See Also:

CASTEP Calculation dialog

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