Section DFT_PLUS_U

• Define the parameters for a DFT+U run

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / KIND / DFT_PLUS_U

• This section cannot be repeated and can be optional.

• Subsections

  • ENFORCE_OCCUPATION

• Keywords

  • SECTION_PARAMETERS
  • EPS_U_RAMPING
  • INIT_U_RAMPING_EACH_SCF
  • L
  • U_MINUS_J
  • U_RAMPING

• Keyword descriptions

  SECTION_PARAMETERS
  	&DFT_PLUS_U ON
  	Controls the activation of the DFT+U section
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  EPS_U_RAMPING
  	EPS_U_RAMPING 1.0E-6
  	Threshold value (SCF convergence) for incrementing the effective U value when U ramping is active.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-05

  INIT_U_RAMPING_EACH_SCF
  	INIT_U_RAMPING_EACH_SCF ON
  	Set the initial U ramping value to zero before each wavefunction optimisation. The default is to apply U ramping only for the initial wavefunction optimisation.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  L
  	L 2
  	Angular momentum quantum number of theorbitals to which the correction is applied
  	This required keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  U_MINUS_J
  	U_MINUS_J [EV] 1.4
  	Effective parameter U(eff) = U - J
  	This required keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [hartree]

  U_RAMPING
  	U_RAMPING [EV] 0.1
  	Increase the effective U parameter stepwise using the specified increment until the target value given by U_MINUS_J is reached.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [hartree]