LobsteroutModel#

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

Definition of computational settings from the LOBSTER computation.

field restart_from_projection: bool = None#

Bool indicating if the run has been restarted from a projection

field lobster_version: str = None#

Lobster version

field threads: int = None#

Number of threads that Lobster ran on

field dft_program: str = None#

DFT program was used for this run

field charge_spilling: list = None#

Absolute charge spilling

field total_spilling: list = None#

Total spilling

field elements: list = None#

Elements in structure

field basis_type: list = None#

Basis set used in Lobster

field basis_functions: list = None#

basis_functions

field timing: Any = None#

Dict with infos on timing

field warning_lines: list = None#

Warnings

field info_orthonormalization: list = None#

additional information on orthonormalization

field info_lines: list = None#

list of strings with additional info lines

field has_doscar: bool = None#

Bool indicating if DOSCAR is present.

field has_doscar_lso: bool = None#

Bool indicating if DOSCAR.LSO is present.

field has_cohpcar: bool = None#

Bool indicating if COHPCAR is present.

field has_coopcar: bool = None#

Bool indicating if COOPCAR is present.

field has_cobicar: bool = None#

Bool indicating if COBICAR is present.

field has_charge: bool = None#

Bool indicating if CHARGE is present.

field has_madelung: bool = None#

Bool indicating if Madelung file is present.

field has_projection: bool = None#

Bool indicating if projection file is present.

field has_bandoverlaps: bool = None#

Bool indicating if BANDOVERLAPS file is presetn

field has_fatbands: bool = None#

Bool indicating if Fatbands are present.

field has_grosspopulation: bool = None#

Bool indicating if GrossPopulations file is present.

field has_density_of_energies: bool = None#

Bool indicating if DensityofEnergies is present