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rad-plot-fatbands.py#

Script for visualization of projected density of states. It supports the result of the calculation from:

  • Quantum Espresso (projwfc.x).

    All type of calculations are supported (Collinear, spin-unpolarized; collinear, spin-polarized; non-collinear, non-spin-orbit; non-collinear, spin-orbit)

Warning

Preliminary version, work in progress.

Arguments#

-if, --input-folder#

Relative or absolute path to the folder with PDOS files.

default: "."
type: str

-s, --seedname#

Prefix for input files with PDOS(E).

In the case of Quantum Espresso-produced seedname is the same as specified in the QE projwfc.x input file (filpdos).

If it is not provided the script tries to detect it automatically in the rad-plot-fatbands_input-folder folder.

optional
type: str

-on, --output-name#

Relative or absolute path to the folder for saving outputs.

default: ""
type: str

-ew, --energy-window#

Energy window for the plots.

By default the whole energy range present in the files is plotted.

optional
type: tuple of 2 float

-kw, --k-window#

K-point window for the plots.

By default the whole states/eV range is plotted.

optional
type: tuple of 2 float

-ef, --efermi#

Fermi energy.

Zero is shifted to Fermi energy.

default: 0.0
type: float

-v, --verbose#

Verbose output, propagates to the called methods.

default: False
type: bool

-i, --interactive#

Interactive plotting.

default: False
type: bool

-sep, --separate#

Whether to plot projected DOS for each atom of the same type separately.

default: False
type: bool

-sp, --save-pickle#

Whether to save figures as .pickle files.

default: False
type: bool

-st, --save-txt#

Whether to save some data as txt files.

default: False
type: bool

--custom#

Custom PDOS plot.

optional
type: list of str

-cls, --colours#

Colours for the relative and custom plots.

Values are passed directly to the matplotlib as strings, therefore any valid value is allowed. Examples: "red" or "#FF0000". When custom is used the order of colours is the same as for the values of the custom.

optional
type: list of str

-lbs, --labels#

Labels for the custom plots.

Amount of labels have to be the same as the amount of custom strings, or one more. If one more, then first one is interpreted as the label for the background (Use "None" to switch it off). If the amount of argument is one more and the first one is None, then the label for the total PDOS is switched off and the total PDOS itself is not plotted.

optional
type: list of str

-lfs, --legend-fontsize#

Fontsize of the legend.

default: 12
type: int

-alfs, --axes-labels-fontsize#

Fontsize of the labes of the axes.

default: 14
type: int

-tfs, --title-fontsize#

Fontsize of the title.

default: 18
type: int

-kp, --k-points#

Plot coordinates of high symmetry points.

optional
type: list of str