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:

• DM - system treated by density mixing (in this case density mixing parameters are printed in the .castep file).
• EDFT - system treated by ensemble density functional method: CASTEP does a self-consistent all-bands wavefunction search, which for metals is followed by the self-consistent updating of occupancies.
• NONE - currently not used: it is not supported for FIX_OCCUPANCY : FALSE and is the same as EDFT for FIX_OCCUPANCY : TRUE.

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