DFT_PLUS_U
Define the parameters for a DFT+U run [Edit on GitHub]
Keywords
Keyword descriptions
SECTION_PARAMETERS
Type: logical
Default: F
Lone keyword: T
Usage: &DFT_PLUS_U ON
Description: Controls the activation of the DFT+U section [Edit on GitHub]
ALPHA
Type: real
Default: 0.00000000E+000 [hartree]
Usage: alpha [eV] 1.4
Description: alpha parameter in the theory of Dudarev et al. Ignored unless pwdft is used [Edit on GitHub]
BETA
Type: real
Default: 0.00000000E+000 [hartree]
Usage: beta [eV] 1.4
Description: beta parameter in the theory of Dudarev et al. Ignored unless pwdft is used [Edit on GitHub]
EPS_U_RAMPING
Type: real
Default: 1.00000000E-005
Usage: EPS_U_RAMPING 1.0E-6
Description: Threshold value (SCF convergence) for incrementing the effective U value when U ramping is active. [Edit on GitHub]
INIT_U_RAMPING_EACH_SCF
Type: logical
Default: F
Lone keyword: T
Usage: INIT_U_RAMPING_EACH_SCF on
Description: 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
Type: real
Default: 0.00000000E+000 [hartree]
Usage: J [eV] 1.4
Description: J parameter in the theory of Dudarev et al. Ignored unless pwdft is used [Edit on GitHub]
J0
Type: real
Default: 0.00000000E+000 [hartree]
Usage: J0 [eV] 1.4
Description: J0 parameter in the theory of Dudarev et al. Ignored unless pwdft is used [Edit on GitHub]
L
Type: integer
Default: -1
Usage: L 2
Description: Angular momentum quantum number of the orbitals to which the correction is applied [Edit on GitHub]
N
Type: integer
Default: -1
Usage: N 2
Description: principal quantum number of the orbitals to which the correction is applied. Ignored unless pwdft is used for the calculations [Edit on GitHub]
OCCUPATION
Type: real
Default: 0.00000000E+000
Usage: occupation 6
Description: number of electrons in the hubbard shell. Ignored unless pwdft is used [Edit on GitHub]
U
Type: real
Default: 0.00000000E+000 [hartree]
Usage: U [eV] 1.4
Description: U parameter in the theory of Dudarev et al. Ignored unless pwdft is used [Edit on GitHub]
U_MINUS_J
Type: real
Default: 0.00000000E+000 [hartree]
Aliases: U_EFF
Usage: U_MINUS_J [eV] 1.4
Description: Effective parameter U(eff) = U - J [Edit on GitHub]
U_RAMPING
Type: real
Default: 0.00000000E+000 [hartree]
Usage: U_RAMPING [eV] 0.1
Description: Increase the effective U parameter stepwise using the specified increment until the target value given by U_MINUS_J is reached. [Edit on GitHub]