MIX_METRIC_Q (.param)

Keyword type

Real

Description

This keyword determines the weighting factor for the densities used in the density mixing scheme.

CASTEP uses a weighting factor when evaluating scalar products of densities. The factor depends on the wave vector q, according to:

f(q) = (q² + q₁²)/q²

where q₁ is the value of the MIX_METRIC_Q parameter.

CASTEP sets the value of q₁ automatically if MIX_METRIC_Q is not specified.

Default

-1 - CASTEP will automatically select the appropriate value

Example

MIX_METRIC_Q : 20.0 1/ang

See Also:

CASTEP keyword glossary
CASTEP parameters keywords