CustomIncar

pydantic model autoplex.settings.CustomIncar

A model describing the INCAR parameters.

field ISMEAR: int = 0

field SIGMA: float = 0.05

field PREC: str = 'Accurate'

field ADDGRID: str = '.TRUE.'

field EDIFF: float = 1e-07

field NELM: int = 250

field LWAVE: str = '.FALSE.'

field LCHARG: str = '.FALSE.'

field ALGO: str = 'Normal'

field AMIX: float | None = None

field LREAL: str = '.FALSE.'

field ISYM: int = 0

field ENCUT: float = 520.0

field KSPACING: float = 0.2

field GGA: str | None = None

field KPAR: int = 8

field NCORE: int = 16

field LSCALAPACK: str = '.FALSE.'

field LPLANE: str = '.FALSE.'