"""Module defining VASP input set generators for defect calculations."""
from __future__ import annotations
from dataclasses import dataclass, field
from typing import TYPE_CHECKING
from pymatgen.io.vasp.inputs import Kpoints, KpointsSupportedModes
from atomate2.vasp.sets.base import VaspInputGenerator
if TYPE_CHECKING:
from pymatgen.core import Structure
from pymatgen.io.vasp import Outcar, Vasprun
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)
[docs]
def get_incar_updates(
self,
structure: Structure,
prev_incar: dict = None,
bandgap: float = None,
vasprun: Vasprun = None,
outcar: Outcar = None,
) -> dict:
"""Get updates to the INCAR for a relaxation job.
Parameters
----------
structure
A structure.
prev_incar
An incar from a previous calculation.
bandgap
The band gap.
vasprun
A vasprun from a previous calculation.
outcar
An outcar from a previous calculation.
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)
[docs]
def get_incar_updates(
self,
structure: Structure,
prev_incar: dict = None,
bandgap: float = None,
vasprun: Vasprun = None,
outcar: Outcar = None,
) -> dict:
"""Get updates to the INCAR for a relaxation job.
Parameters
----------
structure
A structure.
prev_incar
An incar from a previous calculation.
bandgap
The band gap.
vasprun
A vasprun from a previous calculation.
outcar
An outcar from a previous calculation.
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)
[docs]
def get_incar_updates(
self,
structure: Structure,
prev_incar: dict = None,
bandgap: float = None,
vasprun: Vasprun = None,
outcar: Outcar = None,
) -> dict:
"""Get updates to the INCAR for a relaxation job.
Parameters
----------
structure
A structure.
prev_incar
An incar from a previous calculation.
bandgap
The band gap.
vasprun
A vasprun from a previous calculation.
outcar
An outcar from a previous calculation.
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)
[docs]
def get_incar_updates(
self,
structure: Structure,
prev_incar: dict = None,
bandgap: float = None,
vasprun: Vasprun = None,
outcar: Outcar = None,
) -> dict:
"""Get updates to the INCAR for a relaxation job.
Parameters
----------
structure
A structure.
prev_incar
An incar from a previous calculation.
bandgap
The band gap.
vasprun
A vasprun from a previous calculation.
outcar
An outcar from a previous calculation.
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,
}