SECONDD_METHOD, PHONON_METHOD (.param)

Keyword type

String

Description

This keyword specifies which calculation method will be used for phonons. SECONDD_METHOD is the latest form of this keyword, while the obsolete version, PHONON_METHOD, is supported for backward compatibility. Available options are:

The finite displacement method produces phonons at the Γ point only.

Using the linear response method imposes restrictions on the calculation settings. Specifically, norm-conserving pseudopotentials must be used, with fixed occupation numbers and without spin polarization.

Default

LINEARRESPONSE

Example

SECONDD_METHOD : FINITEDISPLACEMENT
See Also:

CASTEP keyword glossary
CASTEP parameters keywords

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