FIXED_NPW (.param)

Keyword type

Logical

Description

This keyword determines whether a fixed number of plane waves (fixed size basis : TRUE) or a fixed plane wave cutoff energy (fixed quality basis : FALSE) will be used when doing a variable cell calculation.

This setting affects geometry optimization with variable cell parameters and molecular dynamics with NPT or NPH ensembles.

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

Default

FALSE

Example

FIXED_NPW : TRUE

See Also:

FINITE_BASIS_CORR
CASTEP keyword glossary
CASTEP parameters keywords