GEOM_MODULUS_EST (.param)

Keyword type

Real

Description

This keyword provides an estimate of the bulk modulus of the system. It is used to initialize the Hessian for BFGS geometry optimization with cell relaxation.

Default

500.0 GPa

Example

GEOM_MODULUS_EST : 125.4 GPa
See Also:

CASTEP keyword glossary
CASTEP parameters keywords

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