PBE

References: Perdew1996, Zhang1998, Perdew2008

Uses the PBE functional [Edit on GitHub]

Keywords

SECTION_PARAMETERS
PARAMETRIZATION
SCALE_C
SCALE_X

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

activates the functional [Edit on GitHub]

PARAMETRIZATION: enum = ORIG

Valid values:

ORIG original PBE
REVPBE revised PBE (revPBE)
PBESOL PBE for solids and surfaces (PBEsol)

switches between the different parametrizations of the functional. Note: Beta parameters used have only 5 significant digits, as published. For higher precision and program comparison use section XC/XC_FUNCTIONAL/LIBXC. [Edit on GitHub]

SCALE_C: real = 1.00000000E+000: scales the correlation part of the functional [Edit on GitHub]

SCALE_X: real = 1.00000000E+000: scales the exchange part of the functional [Edit on GitHub]