The CP2K project : input section LOW_SPIN_ROKS

Section LOW_SPIN_ROKS

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%LOW_SPIN_ROKS.

Specify the details of the low spin ROKS method.In particular, one can specify various terms added to the energy of the high spin roks configuration with a energy scaling factor, and a prescription of the spin state. This section can not be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

ENERGY_SCALING
ENERGY_SCALING 1.0 -1.0
The scaling factors for each term added to the total energy.This list should contain one number for each term added to the total energy.
This optional keyword expects a list of reals
SPIN_CONFIGURATION
SPIN_CONFIGURATION 1 2
for each singly occupied orbital, specify if this should be an alpha (=1) or a beta (=2) orbitalThis keyword should be repeated, each repetition corresponding to an additional term.
This optional keyword expects a list of integers, and may repeat


Back to the CP2K homepage or the latest version of this manual