FINITE_BASIS_CORR (.param)

Keyword type

Integer

Description

This keyword determines whether or not to apply a finite basis set correction to energy and stress when cell parameters change. Available options are:

If FINITE_BASIS_CORR : 1, a value for BASIS_DE_DLOGE must be supplied.

You should turn off finite basis set correction when using a fixed size basis (see FIXED_NPW).

Default

2

Example

FINITE_BASIS_CORR : 1
See Also:

BASIS_DE_DLOGE
FINITE_BASIS_NPOINTS
FINITE_BASIS_SPACING
FIXED_NPW
CASTEP keyword glossary
CASTEP parameters keywords

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