LobsteroutModel#

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

Definition of computational settings from the LOBSTER computation.

field restart_from_projection: bool | None = None#: Bool indicating if the run has been restarted from a projection

field lobster_version: str | None = None#: Lobster version

field threads: int | None = None#: Number of threads that Lobster ran on

field dft_program: str | None = None#: DFT program was used for this run

field charge_spilling: list[float] [Required]#: Absolute charge spilling

field total_spilling: list[float] [Required]#: Total spilling

field elements: list[str] [Required]#: Elements in structure

field basis_type: list[str] [Required]#: Basis set used in Lobster

field basis_functions: list[list[str]] [Required]#: basis_functions

field timing: dict[str, dict[str, str]] [Required]#: Dict with infos on timing

field warning_lines: list | None = None#: Warnings

field info_orthonormalization: list | None = None#: additional information on orthonormalization

field info_lines: list | None = None#: list of strings with additional info lines

field has_doscar: bool | None = None#: Bool indicating if DOSCAR is present.

field has_doscar_lso: bool | None = None#: Bool indicating if DOSCAR.LSO is present.

field has_cohpcar: bool | None = None#: Bool indicating if COHPCAR is present.

field has_coopcar: bool | None = None#: Bool indicating if COOPCAR is present.

field has_cobicar: bool | None = None#: Bool indicating if COBICAR is present.

field has_charge: bool | None = None#: Bool indicating if CHARGE is present.

field has_madelung: bool | None = None#: Bool indicating if Site Potentials and Madelung file is present.

field has_projection: bool | None = None#: Bool indicating if projection file is present.

field has_bandoverlaps: bool | None = None#: Bool indicating if BANDOVERLAPS file is present

field has_fatbands: bool | None = None#: Bool indicating if Fatbands are present.

field has_grosspopulation: bool | None = None#: Bool indicating if GROSSPOP file is present.

field has_density_of_energies: bool | None = None#: Bool indicating if DensityofEnergies is present