# DFT_PLUS_U

Define the parameters for a DFT+U run [Edit on GitHub]

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: logical = F

  Lone keyword: `T`

  Usage: &DFT_PLUS_U ON

  Controls the activation of the DFT+U section [Edit on GitHub]

ALPHA: real = 0.00000000E+000 [hartree]

  Usage: alpha [eV] 1.4

  alpha parameter in the theory of Dudarev et al. Ignored unless pwdft is used [Edit on GitHub]

BETA: real = 0.00000000E+000 [hartree]

  Usage: beta [eV] 1.4

  beta parameter in the theory of Dudarev et al. Ignored unless pwdft is used [Edit on GitHub]

EPS_U_RAMPING: real = 1.00000000E-005

  Usage: EPS_U_RAMPING 1.0E-6

  Threshold value (SCF convergence) for incrementing the effective U value when U ramping is active. [Edit on GitHub]

INIT_U_RAMPING_EACH_SCF: logical = F

  Lone keyword: `T`

  Usage: 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. [Edit on GitHub]

J: real = 0.00000000E+000 [hartree]

  Usage: J [eV] 1.4

  J parameter in the theory of Dudarev et al. Ignored unless pwdft is used [Edit on GitHub]

J0: real = 0.00000000E+000 [hartree]

  Usage: J0 [eV] 1.4

  J0 parameter in the theory of Dudarev et al. Ignored unless pwdft is used [Edit on GitHub]

L: integer = -1

  Usage: L 2

  Angular momentum quantum number of the orbitals to which the correction is applied [Edit on GitHub]

N: integer = -1

  Usage: N 2

  principal quantum number of the orbitals to which the correction is applied. Ignored unless pwdft is used for the calculations [Edit on GitHub]

OCCUPATION: real = 0.00000000E+000

  Usage: occupation 6

  number of electrons in the hubbard shell. Ignored unless pwdft is used [Edit on GitHub]

U: real = 0.00000000E+000 [hartree]

  Usage: U [eV] 1.4

  U parameter in the theory of Dudarev et al. Ignored unless pwdft is used [Edit on GitHub]

U_MINUS_J: real = 0.00000000E+000 [hartree]

  Aliases: U_EFF

  Usage: U_MINUS_J [eV] 1.4

  Effective parameter U(eff) = U - J [Edit on GitHub]

U_RAMPING: real = 0.00000000E+000 [hartree]

  Usage: 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. [Edit on GitHub]