FINITE_BASIS_SPACING (.param)

Keyword type

Real

Description

This keyword determines the spacing of cutoff energies used to estimate the BASIS_DE_DLOGE in automatic calculation of the finite basis set correction. Points are chosen such that the CUT_OFF_ENERGY corresponds to the highest energy in the set of FINITE_BASIS_NPOINTS cutoff energies.

This value is only used if FINITE_BASIS_CORR : 2.

Default

5.0 eV

Example

FINITE_BASIS_SPACING : 0.2 Ha
See Also:

BASIS_DE_DLOGE
CUT_OFF_ENERGY
FINITE_BASIS_NPOINTS
FINITE_BASIS_CORR
CASTEP keyword glossary
CASTEP parameters keywords

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