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.

• Subsections

  • ENFORCE_OCCUPATION

• Keywords

  • SECTION_PARAMETERS
  • ALPHA
  • BETA
  • EPS_U_RAMPING
  • INIT_U_RAMPING_EACH_SCF
  • J
  • J0
  • L
  • N
  • OCCUPATION
  • U
  • U_MINUS_J
  • U_RAMPING

• Keyword descriptions

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

  ALPHA
  	ALPHA {Real}
  	alpha parameter in the theory of Dudarev et al. Ignored unless pwdft is used
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [hartree]

  BETA
  	BETA {Real}
  	beta parameter in the theory of Dudarev et al. Ignored unless pwdft is used
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [hartree]

  EPS_U_RAMPING
  	EPS_U_RAMPING {Real}
  	Threshold value (SCF convergence) for incrementing the effective U value when U ramping is active.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-005

  INIT_U_RAMPING_EACH_SCF
  	INIT_U_RAMPING_EACH_SCF {Logical}
  	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 keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  J
  	J {Real}
  	J parameter in the theory of Dudarev et al. Ignored unless pwdft is used
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [hartree]

  J0
  	J0 {Real}
  	J0 parameter in the theory of Dudarev et al. Ignored unless pwdft is used
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [hartree]

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

  N
  	N {Integer}
  	principal quantum number of theorbitals to which the correction is applied. Ignored unless pwdft is used for the calculations
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  OCCUPATION
  	OCCUPATION {Real}
  	number of electrons in the hubbard shell. Ignored unless pwdft is used
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000

  U
  	U {Real}
  	U parameter in the theory of Dudarev et al. Ignored unless pwdft is used
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [hartree]

  U_MINUS_J
  	U_MINUS_J {Real}
  	Effective parameter U(eff) = U - J
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [hartree]
  	Alias names for this keyword: U_EFF

  U_RAMPING
  	U_RAMPING {Real}
  	Increase the effective U parameter stepwise using the specified increment until the target value given by U_MINUS_J is reached.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [hartree]