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]