description

description#

Deliver a text description of the COHPs or COBIS or COOP results from Lobster and VASP

usage: lobsterpy description [-h] [-fcharge CHARGE] [-fcohp COHPCAR]
                             [-ficohp ICOHPLIST] [-fstruct STRUCTURE] [-allb]
                             [--cutofficohp CUTOFFICOHP] [-fjson [FILENAME]]
                             [--noisecutoff NOISECUTOFF] [-orbresol]
                             [-orbcutoff ORBITALCUTOFF] [-sspins] [--cobis]
                             [--coops]

Named Arguments#

-fcharge, --file-charge

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

Default: CHARGE.lobster

-fcohp, --file-cohpcar

path to COHPCAR.lobster. Default is “COHPCAR.lobster”. This argument can also read COBICARs or COOPCARs. One needs to use appropriate –cobis or –coops options along with this argument when plotting

Default: COHPCAR.lobster

-ficohp, --file-icohplist

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

Default: ICOHPLIST.lobster

-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

Adjustable automatic analysis parameters#

-allb, --allbonds, --all-bonds

Consider all bonds during the automatic analysis, not only cation-anion bonds (default)

Default: False

--cutofficohp

Consider only bonds that are stronger than cutoff_icoxx * strongest ICOXX (ICOHP or ICOBI or ICOOP) for automatic analysis.

Default: 0.1

-fjson, --file-json

Write a JSON file with the most important information

--noisecutoff

Sets the lower limit of icohps or icoops or icobis considered in automatic analysis

-orbresol, --orbitalresolved, --orbital-resolved

Switch on orbital resolved analysis of (I)COHPs or (I)COBIs or (I)COOPs with all relevant orbitals.

Default: False

-orbcutoff, --orbitalcutoff, --orbital-cutoff

Consider only orbital interactions that are stronger than orbitalintcutoff * 100 of relevant bonds (ICOHP or ICOBI or ICOOP). Can only be used in combination with orbital-resolved automatic analysis (–orbitalresolved).

Default: 0.05

-sspins, --summedspins, --summed-spins

Sum COHP Spin.up and Spin.down populations for automatic analysis

Default: False

Arguments to switch type of files analyzed during automatic analysis (Also indicates file type for ‘plot/plot-icohp-distance’ action in cli)#

--cobis, --cobis

Setting this option starts automatic bonding analysis using COBIs (Also indicates plotter that input file contains COBI data)

Default: False

--coops, --coops

Setting this option starts automatic bonding analysis using COOPs (Also indicates plotter that input file contains COOP data)

Default: False