plot-bwdf

plot-bwdf#

Plot BWDFs using ICOHPs or ICOOPs or ICOBIs with respect to bond lengths.

Hint

Aliases available

  • plotbwdf

usage: lobsterpy plot-bwdf [-h] [-ficohp ICOHPLIST] [-fstruct STRUCTURE]
                           [-atompairs] [-binwidth BINWIDTH]
                           [-interacttol INTERACTTOL] [-maxlen MAXLEN]
                           [-minlen MINLEN] [-norm NORM]
                           [-siteindex SITEINDEX] [--fontsize FONTSIZE]
                           [-ht HEIGHT] [--hideplot] [-nbs]
                           [-sty STYLE [STYLE ...]] [--save-plot FILENAME]
                           [--title TITLE] [-wd WIDTH] [-x XLIM XLIM]
                           [-y YLIM YLIM] [--fwhm FWHM | --sigma SIGMA]
                           [--cobis] [--coops]

Named Arguments#

-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

--fwhm

Full-width-half-maximum of Gaussian broadening.

--sigma

Standard deviation of Gaussian broadening.

Options specific to plotting BWDFs#

-atompairs, --atom-pairs

If True, will plot the BWDFs for all unique atom pairs. Default: False.

Default: False

-binwidth, --bin-width

Bin width used for computing the BWDFs. Default: 0.02.

Default: 0.02

-interacttol, --interactions-tolerance

Numerical tolerance considered for interactions to be insignificant. Default: 1e-3.

Default: 0.001

-maxlen, --maxlength, --max-length

Maximum bond length for the BWDFs in Angstroms. Default: 6.

Default: 6

-minlen, --minlength, --min-length

Minimum bond length for the BWDFs in Angstroms. Default: 0.

Default: 0

-norm, --normalization

Normalization of the BWDFs. Options: ‘formula_units’, ‘area’, ‘counts’ and ‘none’. Default: ‘formula_units’.

Default: 'formula_units'

-siteindex, --site-index

Site index for which the BWDFs are to be plotted. Default: None. If None, all sites are considered.

Plotting#

--fontsize, --font-size

Base font size

-ht, --height

Plot height in inches

--hideplot, --hide-plot

Hide plot output. Especially relevant when plots are saved.

Default: False

-nbs, --no-base-style, --nobasestyle

Disable inbuilt style entirely. This may prevent interference with external stylesheets when using –style.

Default: False

-sty, --style

Matplotlib style sheet(s) for plot appearance

--save-plot, --saveplot, -s

Save plot to file

--title

Plot title

Default: ''

-wd, --width

Plot width in inches

-x, --xlim

Set x-axis limits for the plots

-y, --ylim

Set y-axis limits for the plots

Arguments to switch type of files analyzed during automatic analysis (Also indicates file to be read for ‘plot/plot-icohp-distance/plot-bwdf’ 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