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
- 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.
FIX_OCCUPANCY : FALSE, the default is DM
METALS_METHOD : dm
SCF - Electronic Options
Setting up SCF parameters
CASTEP keyword glossary
CASTEP parameters keywords
Accelrys Materials Studio 8.0 Help: Wednesday, December 17, 2014