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:
- 0 - no correction.
- 1 - manual correction using specified BASIS_DE_DLOGE.
- 2 - automatic correction using FINITE_BASIS_NPOINTS and FINITE_BASIS_SPACING.
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