Source code for atomate2.vasp.sets.defect

"""Module defining VASP input set generators for defect calculations."""

from __future__ import annotations

from dataclasses import dataclass, field

from pymatgen.io.vasp.inputs import Kpoints, KpointsSupportedModes

from atomate2.vasp.sets.base import VaspInputGenerator

SPECIAL_KPOINT = Kpoints(
    comment="special k-point",
    num_kpts=1,
    style=KpointsSupportedModes.Reciprocal,
    kpts=((0.25, 0.25, 0.25),),
    kpts_shift=(0, 0, 0),
    kpts_weights=[1],
)

SPECIAL_KPOINT_GAMMA = Kpoints(
    comment="special k-point",
    num_kpts=2,
    style=KpointsSupportedModes.Reciprocal,
    kpts=((0.25, 0.25, 0.25), (0.0, 0.0, 0.0)),
    kpts_shift=(0, 0, 0),
    kpts_weights=[1, 0],
)


[docs] @dataclass class ChargeStateRelaxSetGenerator(VaspInputGenerator): """Generator for atomic-only relaxation for defect supercell calculations. Since the defect cells are assumed to be large, we will use only a single k-point. """ use_structure_charge: bool = True user_kpoints_settings: dict | Kpoints = field(default_factory=SPECIAL_KPOINT) @property def incar_updates(self) -> dict: """Get updates to the INCAR for a relaxation job. Returns ------- dict A dictionary of updates to apply. """ return { "IBRION": 1, "ISIF": 2, "EDIFF": 1e-5, "EDIFFG": -0.05, "LREAL": False, "NSW": 99, "ENCUT": 500, "LAECHG": False, "NELMIN": 6, "LCHARG": True, "ISMEAR": 0, "SIGMA": 0.05, "LVHAR": True, "KSPACING": None, "LWAVE": True, }
[docs] @dataclass class ChargeStateStaticSetGenerator(VaspInputGenerator): """Generator for static defect supercell calculations. Since the defect cells are assumed to be large, we will use only a single k-point. """ use_structure_charge: bool = True user_kpoints_settings: dict | Kpoints = field(default_factory=SPECIAL_KPOINT) @property def incar_updates(self) -> dict: """Get updates to the INCAR for a relaxation job. Returns ------- dict A dictionary of updates to apply. """ return { "IBRION": 1, "EDIFF": 1e-5, "EDIFFG": -0.05, "LREAL": False, "NSW": 0, "ENCUT": 500, "LAECHG": False, "NELMIN": 6, "LCHARG": True, "ISMEAR": 0, "SIGMA": 0.05, "LVHAR": True, "KSPACING": None, "LWAVE": True, }
[docs] @dataclass class HSEChargeStateRelaxSetGenerator(VaspInputGenerator): """Generator for atomic-only relaxation for defect supercell calculations. Since the defect cells are assumed to be large, we will use only a single k-point. """ use_structure_charge: bool = True user_kpoints_settings: dict | Kpoints = field(default_factory=SPECIAL_KPOINT) @property def incar_updates(self) -> dict: """Get updates to the INCAR for a relaxation job. Returns ------- dict A dictionary of updates to apply. """ return { "ALGO": "Normal", "IBRION": 1, "LAECHG": False, "ISIF": 2, "EDIFF": 1e-5, "EDIFFG": -0.05, "LREAL": False, "NSW": 99, "ENCUT": 500, "NELMIN": 6, "GGA": "Pe", "LCHARG": False, "ISMEAR": 0, "SIGMA": 0.05, "LVHAR": True, "KSPACING": None, "LDAU": False, "HFSCREEN": 0.2, "LHFCALC": True, "PRECFOCK": "Fast", "LASPH": True, "LWAVE": True, }
[docs] @dataclass class HSEChargeStateStaticSetGenerator(VaspInputGenerator): """Generator for HSE static defect supercell calculations. Since the defect cells are assumed to be large, we will use only a single k-point. """ use_structure_charge: bool = True user_kpoints_settings: dict | Kpoints = field(default_factory=SPECIAL_KPOINT) @property def incar_updates(self) -> dict: """Get updates to the INCAR for a relaxation job. Returns ------- dict A dictionary of updates to apply. """ return { "ALGO": "All", "IBRION": 1, "LAECHG": False, "EDIFF": 1e-5, "EDIFFG": -0.05, "LREAL": False, "NSW": 0, "ENCUT": 500, "NELMIN": 6, "LCHARG": False, "ISMEAR": 0, "SIGMA": 0.05, "LVHAR": True, "KSPACING": None, "LDAU": False, "HFSCREEN": 0.2, "LHFCALC": True, "PRECFOCK": "Fast", "LASPH": True, "LWAVE": True, }