NUM_OCC_CYCLES (.param)

Keyword type

Integer

Description

This keyword controls the number of occupancy minimization cycles performed for each electronic minimization step during an EDFT run.

This parameter is used only if FIX_OCCUPANCY : FALSE or ELEC_TEMP is greater than 0 and METALS_METHOD : EDFT.

Default

6

Example

NUM_OCC_CYCLES : 10

See Also:

FIX_OCCUPANCY
ELEC_TEMP
METALS_METHOD
CASTEP keyword glossary
CASTEP parameters keywords