BandOverlapsComparisons

pydantic model atomate2.lobster.schemas.BandOverlapsComparisons

Model describing the Band overlaps field in the CalcQualitySummary model.

field file_exists: bool [Required]

Boolean indicating whether the bandOverlaps.lobster file is generated during the LOBSTER run

field limit_maxDeviation: float | None = None

Limit set for maximal deviation in pymatgen parser

field has_good_quality_maxDeviation: bool | None = None

Boolean indicating whether the deviation at each k-point is within the threshold set using limit_maxDeviation for analyzing the bandOverlaps.lobster file data

field max_deviation: float | None = None

Maximum deviation from ideal identity matrix from the observed in the bandOverlaps.lobster file

field percent_kpoints_abv_limit: float | None = None

Percent of k-points that show deviations above the limit_maxDeviation threshold set in pymatgen parser.