The CP2K project : input section DFT_PLUS_U

Section DFT_PLUS_U

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%SUBSYS%KIND%DFT_PLUS_U.

Define the parameters for a DFT+U run. This section can not be repeated and can be optional.

Subsections

None

Section keywords

Keyword descriptions

_SECTION_PARAMETERS_
&DFT_PLUS_U ON
controls the activation of the DFT+U section
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
L
L 2
Angular momentum quantum number of theorbitals to which the correction is applied
This required keyword expects an integer. Default value: -1
U_MINUS_J
U_MINUS_J [eV] 1.4
Effective parameter U(eff) = U - J
This required keyword expects a real. Default unit: [hartree], default value: 0.0000000000000000E+00 hartree


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