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create-inputs

create-inputs#

Create inputs for lobster computation. It works only with PBE POTCARs.

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Aliases available

  • createinputs

usage: lobsterpy create-inputs [-h] [-fincar INCAR] [-fstruct STRUCTURE]
                               [-fpotcar POTCAR]
                               [--userbasis USERBASIS [USERBASIS ...]]
                               [-fincarout INCAROUT]
                               [-flobsterin LOBSTERINOUT] [--overwrite]

Named Arguments#

-fincar, --file-incar

path to INCAR. Default is “INCAR”.

Default: INCAR

-fstruct, --file-structure

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

Default: POSCAR

-fpotcar, --file-potcar

path to POTCAR. Default is “POTCAR”.

Default: POTCAR

--userbasis, --user-basis

Use the specific basis provided by the user to generate the inputs (e.g., –userbasis Cr.3d.3p.4s N.2s.2p). Default is None.

Output files#

-fincarout, --file-incar-out

path to INCAR that lobsterpy generates. Default is “INCAR.lobsterpy”

Default: INCAR.lobsterpy

-flobsterin, --file-lobsterin

Base for path to lobsterins that lobsterpy generates. Default is “lobsterin.lobsterpy”

Default: lobsterin.lobsterpy

--overwrite, --overwrite-files

overwrites already created INCARs and lobsterins with the give name.

Default: False

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