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

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