description-quality

Deliver a text description of the LOBSTER calc quality analysis. Mandatory required files: structure file (preferably CONTCAR), POTCAR or POTCAR symbols, lobsterout, lobsterin. Optional files (BVA comparison): CHARGE.lobster, (DOS comparison): DOSCAR.lobster/ DOSCAR.LSO.lobster, Vasprun.xml.

usage: lobsterpy description-quality [-h] [-fvasprun VASPRUN]
                                     [-fbandoverlaps BANDOVERLAPS]
                                     [-flobsterin LOBSTERIN]
                                     [-flobsterout LOBSTEROUT]
                                     [-potsymbols POTCARSYMBOLS]
                                     [-fcharge CHARGE] [-fdos DOSCAR]
                                     [-fpotcar POTCAR] [-fstruct STRUCTURE]
                                     [--bvacomp] [--doscomp]
                                     [--erange ERANGE ERANGE]
                                     [-fcalcqualjson [FILENAME]]
                                     [--nbins NBINS]

Named Arguments

-fcharge, --file-charge

path to CHARGE.lobster. Default is “CHARGE.lobster”

Default: CHARGE.lobster

-fdos, --file-doscar

path to DOSCAR.lobster. Default is “DOSCAR.lobster”.

Default: DOSCAR.lobster

-fpotcar, --file-potcar

path to POTCAR. Default is “POTCAR”.

Default: POTCAR

-fstruct, --file-structure

path to structure file. Default is “CONTCAR”. Can also read “POSCAR.lobster” file or any suitable file format supported by pymatgen “Structure.from_file” method.

Default: CONTCAR

-fvasprun, --file-vasprun

path to vasprun.xml. Default is “vasprun.xml”.

Default: vasprun.xml

-fbandoverlaps, --file-bandoverlaps

path to bandOverlaps.lobster. Default is “bandOverlaps.lobster”.

Default: bandOverlaps.lobster

-flobsterin, --file-lobsterin

path to lobsterin. Default is “lobsterin”.

Default: lobsterin

-flobsterout, --file-lobsterout

path to lobsterout. Default is “lobsterout”.

Default: lobsterout

-potsymbols, --potcar-symbols

List of potcar symbols

Options to change default output of quality description

--bvacomp, --bva-comp

Enable the BVA charge comparison in automatic LOBSTER calc quality analysis

Default: False

--doscomp, --dos-comp

Enable the DOS comparison in automatic LOBSTER calc quality analysis

Default: False

--erange

Energy range for DOS comparisons

Default: [-5, 0]

-fcalcqualjson, --file-calc-quality-json

Write a JSON file with the LOBSTER calc quality analysis

--nbins

Number of bins for DOS comparisons