def lda(self):
"""Select LDA functional."""
data = dict(
PREC="Accurate",
ISMEAR=0,
IBRION=2,
EDIFF="1E-7",
NSW=1,
NELM=400,
ISIF=2,
LCHARG=".FALSE.",
LWAVE=".FALSE.",
)
inc = Incar(data)
return GenericIncars(name="lda", incar=inc, pot_type="POT_LDA_PAW")
def pbe(self):
"""Select GGA-PBE functional."""
data = dict(
PREC="Accurate",
ISMEAR=0,
IBRION=2,
GGA="PE",
EDIFF="1E-7",
NSW=1,
NELM=400,
ISIF=2,
LCHARG=".FALSE.",
LWAVE=".FALSE.",
)
inc = Incar(data)
return GenericIncars(name="pbe", incar=inc, pot_type="POT_GGA_PAW_PBE")
def optb88vdw(self):
"""Select OptB88vdW functional."""
data = dict(
PREC="Accurate",
ISMEAR=0,
IBRION=2,
GGA="BO",
PARAM1=0.1833333333,
PARAM2=0.2200000000,
LUSE_VDW=".TRUE.",
AGGAC=0.0000,
EDIFF="1E-7",
NSW=1,
NELM=400,
ISIF=2,
LCHARG=".FALSE.",
LWAVE=".FALSE.",
)
inc = Incar(data)
return GenericIncars(name="optb88vdw",
incar=inc,
pot_type="POT_GGA_PAW_PBE")
