METALS_METHOD (.param)

Keyword type

String

Description

This keyword determines the electronic minimization method used in the self-consistent calculation. In spite of the term "METALS" in the name of the parameter its usage is the same for metals (FIX_OCCUPANCY : FALSE) and semiconductors (FIX_OCCUPANCY : TRUE). Available options are:

Default

EDFT

FIX_OCCUPANCY : FALSE, the default is DM

Example

METALS_METHOD : dm
See Also:

SCF - Electronic Options
Setting up SCF parameters
FIX_OCCUPANCY
CASTEP keyword glossary
CASTEP parameters keywords

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