SMEARING_SCHEME (.param)

Keyword type

String

Description

This keyword determines the Fermi-surface smearing scheme to be used if the system is being treated as a metal. Available options are:

• Gaussian
• GaussianSplines
• FermiDirac
• HermitePolynomials
• ColdSmearing

This parameter is used only if FIX_OCCUPANCY : FALSE.

Default

Gaussian

Example

SMEARING_SCHEME : ColdSmearing

See Also:

FIX_OCCUPANCY
CASTEP keyword glossary
CASTEP parameters keywords