LobsterinModel#

pydantic model atomate2.lobster.schemas.LobsterinModel[source]#

Definition of input settings for the LOBSTER computation.

field cohpstartenergy: float [Required]#: Start energy for COHP computation

field cohpendenergy: float [Required]#: End energy for COHP computation

field gaussiansmearingwidth: float | None = None#: Set the smearing width in eV,default is 0.2 (eV)

field usedecimalplaces: int | None = None#: Set the decimal places to print in output files, default is 5

field cohpsteps: float | None = None#: Number steps in COHPCAR; similar to NEDOS of VASP

field basisset: str [Required]#: basis set of computation

field cohpgenerator: str [Required]#: Build the list of atom pairs to be analyzed using given distance

field saveprojectiontofile: bool | None = None#: Save the results of projections

field lsodos: bool | None = None#: Writes DOS output from the orthonormalized LCAO basis

field basisfunctions: list[str] [Required]#: Specify the basis functions for element