LobsterinModel

pydantic model atomate2.lobster.schemas.LobsterinModel

Definition of input settings for the LOBSTER computation.

field cohpstartenergy: float = None

Start energy for COHP computation

field cohpendenergy: float = None

End energy for COHP computation

field gaussiansmearingwidth: float = None

Set the smearing width in eV,default is 0.2 (eV)

field usedecimalplaces: int = None

Set the decimal places to print in output files, default is 5

field cohpsteps: float = None

Number steps in COHPCAR; similar to NEDOS of VASP

field basisset: str = None

basis set of computation

field cohpgenerator: str = None

Build the list of atom pairs to be analyzed using given distance

field saveprojectiontofile: bool = None

Save the results of projections

field lsodos: bool = None

Writes DOS output from the orthonormalized LCAO basis

field basisfunctions: list = None

Specify the basis functions for element