"""Parametrize VASP calculations.
.. deprecated:: Use :mod:`autojob.calculation.vasp` instead.
"""
import math
from typing import ClassVar
from typing import TypeVar
from autojob.coordinator import job
S = TypeVar("S", bound="VaspJob")
[docs]
class VaspError(Exception):
"""A VASP error."""
[docs]
class VaspJob(job.Job):
"""A VASP job."""
FILES: ClassVar[tuple[str, bool]] = [
("CHGCAR", False), # filename, required?
("WAVECAR", False),
]
@staticmethod
def _create_input_params() -> list[job.CalculationParameter]:
algo = job.CalculationParameter(
"ALGO",
True,
[str],
(
"Normal",
"VeryFast",
"Old VeryFast",
"Fast",
"Old Fast",
"Damped",
"Exact",
"Subrot",
"Eigenval",
"None",
"Nothing",
),
default="Fast",
description="electronic minimization, algorithm",
)
amix = job.CalculationParameter(
"AMIX",
False,
[float],
(0, math.inf, "()"),
description="linear mixing parameter for the magnetization "
"density",
)
amix_mag = job.CalculationParameter(
"AMIX_MAG",
False,
[float],
(0, math.inf, "()"),
description="linear mixing parameter for the magnetization "
"density",
)
bmix = job.CalculationParameter(
"BMIX",
False,
[float],
(0, math.inf, "()"),
description="sets the cutoff wave vector for Kerker mixing scheme",
)
bmix_mag = job.CalculationParameter(
"BMIX_MAG",
False,
[float],
(0, math.inf, "()"),
description="sets the cutoff wave vector for Kerker mixing scheme",
)
dipolx = job.CalculationParameter(
"DIPOL_X",
False,
[float],
(-math.inf, math.inf, "()"),
default=None,
description="the center of the "
"cell in direct lattice coordinates "
"with respect to which the total "
"dipole-moment in the cell is "
"calculated",
specials=["x-centre-of-mass", None],
)
dipoly = job.CalculationParameter(
"DIPOL_Y",
False,
[float],
(-math.inf, math.inf, "()"),
default=None,
description="the center of the "
"cell in direct lattice coordinates "
"with respect to which the total "
"dipole-moment in the cell is "
"calculated",
specials=["y-centre-of-mass", None],
)
dipolz = job.CalculationParameter(
"DIPOL_Z",
False,
[float],
(-math.inf, math.inf, "()"),
default=None,
description="the center of the "
"cell in direct lattice coordinates "
"with respect to which the total "
"dipole-moment in the cell is "
"calculated",
specials=["z-centre-of-mass", None],
)
ediff = job.CalculationParameter(
"EDIFF",
False,
[float],
(0, math.inf, "()"),
default=1e-10,
description="global break condition for the electronic SC-loop",
)
ediffg = job.CalculationParameter(
"EDIFFG",
False,
[float],
(-math.inf, math.inf, "()"),
default=-1e-2,
description="break condition for the ionic relaxation loop",
)
encut = job.CalculationParameter(
"ENCUT",
False,
[float],
(0, math.inf, "()"),
default=450,
description="cutoff energy for the plane-wave-basis set in eV",
)
gamma = job.CalculationParameter(
"GAMMA",
True,
[bool],
(True, False),
default=False,
description="whether the k-points include the \u0393 point",
)
gga = job.CalculationParameter(
"GGA",
True,
[str],
(
"CA",
"PZ",
"VW",
"HL",
"WI",
"LIBXC",
"LI",
"91",
"PE",
"RE",
"RP",
"PS",
"AM",
"B3",
"B5",
"BF",
"OR",
"BO",
"MK",
"ML",
"CX",
),
default="PE",
description="LDA or GGA exchange-correlation functional",
)
ibrion = job.CalculationParameter(
"IBRION",
True,
[int],
(-1, 0, 1, 2, 3, 5, 6, 7, 8, 44),
default=2,
description="how the ions are updated and moved",
)
icharg = job.CalculationParameter(
"ICHARG",
True,
[int],
(0, 1, 2, 4, 10, 11, 12),
description="construction of the initial charge density",
)
idipol = job.CalculationParameter(
"IDIPOL",
False,
[int],
(1, 4, "[]"),
description="monopole/dipole and "
"quadrupole corrections to the "
"total energy",
specials=[None],
)
imix = job.CalculationParameter(
"IMIX",
True,
[float],
(0, 1, 2, 4),
description="the type of density mixing",
)
isif = job.CalculationParameter(
"ISIF",
False,
[int],
(0, 7, "[]"),
default=2,
description="whether the stress tensor "
"is calculated and which principal "
"degrees-of-freedom are allowed to "
"change in relaxation and molecular "
"dynamics runs",
)
ismear = job.CalculationParameter(
"ISMEAR",
False,
[int],
(-5, math.inf, "[)"),
default=0,
description="how the partial occupancies are set for each orbital",
)
ispin = job.CalculationParameter(
"ISPIN",
True,
[int],
(1, 2),
default=2,
description="spin polarization",
)
istart = job.CalculationParameter(
"ISTART",
False,
[int],
(0, 3, "[]"),
description="whether or not to read WAVECAR file",
)
isym = job.CalculationParameter(
"ISYM",
False,
[int],
(-1, 3, "[]"),
description="determines the way VASP treats symmetry",
)
ivdw = job.CalculationParameter(
"IVDW",
True,
[int],
(0, 1, 10, 11, 12, 13, 2, 20, 21, 202, 4),
default=11,
description="vdW dispersion correction",
)
kptx = job.CalculationParameter(
"KPTS_X",
False,
[int],
(0, math.inf, "()"),
default=4,
description="number of k-points in the "
"x-direction for Brillouin-zone sampling",
)
kpty = job.CalculationParameter(
"KPTS_Y",
False,
[int],
(0, math.inf, "()"),
default=4,
description="number of k-points in the "
"y-direction for Brillouin-zone sampling",
)
kptz = job.CalculationParameter(
"KPTS_Z",
False,
[int],
(0, math.inf, "()"),
default=1,
description="number of k-points in the "
"z-direction for Brillouin-zone sampling",
)
kpar = job.CalculationParameter(
"KPAR",
False,
[int],
(0, math.inf, "()"),
default=4,
description="number of k-points to be treated in parallel",
)
ldau = job.CalculationParameter(
"LDAU",
True,
[bool],
(True, False),
description="DFT+U",
)
ldau_type = job.CalculationParameter(
"LDAUTYPE",
False,
[int],
(1, 4, "[]"),
description="the DFT+U variant that will be used",
)
ldauj = job.CalculationParameter(
"LDAUJ",
False,
[int], # change to Tuple
(-math.inf, math.inf, "()"),
description="strength of the effective on-site exchange "
"interactions",
)
ldaul = job.CalculationParameter(
"LDAUL",
False,
[float],
(-math.inf, math.inf, "()"),
description="the l-quantum number for which the on-site "
"interaction is added",
)
ldauu = job.CalculationParameter(
"LDAUU",
False,
[int],
(-math.inf, math.inf, "()"),
description="strength of the effective on-site Coulomb "
"interactions",
)
ldipol = job.CalculationParameter(
"LDIPOL",
True,
[bool],
(True, False),
default=False,
description="switches on corrections to the potential and forces",
)
lepsilon = job.CalculationParameter(
"LEPSILON",
True,
[bool],
(True, False),
description="enables to calculate and to print the BEC tensors",
)
lmaxmix = job.CalculationParameter(
"LMAXMIX",
False,
[int],
(0, math.inf, "()"),
default=4,
description=(
"up to which l-quantum number the one-center PAW charge "
"densities are passed through the charge density mixer and "
"written to the CHGCAR file"
),
)
lorbit = job.CalculationParameter(
"LORBIT",
True,
[int],
(0, 1, 2, 5, 10, 11, 12, 13, 14),
default=11,
description=(
"determines whether the PROCAR or PROOUT files are written"
),
)
lplane = job.CalculationParameter(
"LPLANE",
True,
[bool],
(True, False),
default=True,
description="plane-wise data distribution in real space",
)
lreal = job.CalculationParameter(
"LREAL",
True,
[bool],
(True, False, "On", "Auto"),
default="Auto",
description="determines whether the projection operators are "
"evaluated in real-space or in reciprocal space",
)
# lsmp2lt = job.InputParameter("LSMP2LT",
# True,
# [bool, NoneType],
# (True, False, None),
# default=None,
# description="select the Laplace "
# + "transformed MP2 algorithm")
magmom = job.CalculationParameter(
"MAGMOM",
False,
[str],
(),
description="initial magnetic moment for each atom",
)
nbands = job.CalculationParameter(
"NBANDS",
False,
[int],
(1, math.inf, "[)"),
description="total number of KS or QP orbitals in the calculation",
)
ncore = job.CalculationParameter(
"NCORE",
False,
[int],
(1, math.inf, "[)"),
default=4,
description="number of compute cores "
"that work on an individual orbital",
)
nelm = job.CalculationParameter(
"NELM",
False,
[int],
(1, math.inf, "[)"),
default=250,
description="maximum number of electronic "
"SC (self-consistency) steps",
)
npar = job.CalculationParameter(
"NPAR",
False,
[int],
(1, math.inf, "[)"),
description="number of bands that are treated in parallel",
)
nsw = job.CalculationParameter(
"NSW",
False,
[int],
(0, math.inf, "[)"),
default=1000,
description="maximum number of ionic steps",
)
potim = job.CalculationParameter(
"POTIM",
False,
[float],
(0, math.inf, "()"),
default=0.5,
description="gives the time step (in fs) "
"in all ab-initio Molecular Dynamics "
"runs; scaling constant for step widths",
)
prec = job.CalculationParameter(
"PREC",
True,
[str],
("Low", "Medium", "High", "Normal", "Single", "Accurate"),
default="Accurate",
description="precision-mode",
)
sigma = job.CalculationParameter(
"SIGMA",
False,
[float],
(0, math.inf, "()"),
default=0.04,
description="width of the smearing in eV",
)
smass = job.CalculationParameter(
"SMASS",
False,
[float],
(0, math.inf, "[)"),
default=-3,
description="controls the velocities "
"during an ab-initio molecular-dynamics "
"run",
specials=[-3, -2, -1],
)
return [
algo,
amix,
amix_mag,
bmix,
bmix_mag,
dipolx,
dipoly,
dipolz,
ediff,
ediffg,
encut,
gga,
gamma,
ibrion,
icharg,
idipol,
imix,
isif,
ismear,
ispin,
istart,
isym,
ivdw,
kptx,
kpty,
kptz,
kpar,
ldau_type,
ldau,
ldauj,
ldaul,
ldauu,
ldipol,
lepsilon,
lmaxmix,
lorbit,
lplane,
lreal,
magmom,
nbands,
ncore,
nelm,
npar,
nsw,
potim,
prec,
sigma,
smass,
]
# ? Convert to abstract static property
_input_parameters = _create_input_params()