MD_EXTRAP (.param)

Keyword type

String

Description

This keyword determines the wavefunction extrapolation scheme used for a molecular dynamics calculation. The same scheme is also used for charge density extrapolation in density mixing calculations. Available options are:

Default

First

Example

MD_EXTRAP : Mixed
See Also:

CASTEP keyword glossary
CASTEP parameters keywords

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