Tools

Here the tools provided by aiida-kkr are described.

Plotting tools

Visualize typical nodes using plot_kkr from aiida_kkr.tools.plot_kkr. The plot_kkr function takes a node reference (can be a pk, uuid or the node itself or a list of these) and creates common plots for a quick visualization of the results obtained with the aiida-kkr plugin.

Usage example:

from aiida_kkr.tools.plot_kkr import plot_kkr
# use pk:
plot_kkr(999999)
# use uuid:
plot_kkr('xxxxx-xxxxx')
# used actual aiida node:
from aiida.orm import load_node
plot_kkr(load_node(999999))
# give list of nodes which goups plots together
plot_kkr([999999, 999998, 'xxxx-xxxxx', load_node(999999)])

The behavior of plot_kkr can be controled using keyword arguments:

plot_kkr(99999, strucplot=False) # do not call ase`s view function to visualize structure
plot_kkr(99999, silent=True) # plots only (no printout of inputs/outputs to node)

List of plot_kkr specific keyword arguments:

silent (bool, default: False): print information about input node including inputs and outputs

strucplot (bool, default: True): plot structure using ase’s view function

interpol (bool, default: True): use interpolated data for DOS plots

all_atoms (bool, default: False): plot all atoms in DOS plots (default: plot total DOS only)

l_channels (bool, default: True): plot l-channels in addition to total DOS

logscale (bool, default: True): plot rms and charge neutrality curves on a log-scale

Other keyword arguments are passed onto plotting functions, e.g. to modify line properties etc. (see matplotlib documentation for a reference of possible keywords to modify line properties):

plot_kkr(99999, marker='o', color='r') # red lines with 'o' markers

Examples

Plot structure node

../_images/plot_kkr_structure.png — Visualize a structure node (also happens as sub-parts of workflows that have a structure as input if `strucplot` is not set to `False`). Shown is a screenshot of the ouput produced by ase’s `view`.

Plot output of a KKR calculation

../_images/plot_kkr_kkrcalc.png — Visualize the output of a `KkrCalculation`.

Plot output of `kkr_dos_wc` workflow

../_images/plot_kkr_dos.png — Visualize the output of a `kkr_dos_wc` workflow.

Plot output of `kkr_startpot_wc` workflow

../_images/plot_kkr_startpot.png — Visualize the output of a `kkr_startpot_wc` workflow. The starting DOS is shown and the vertical lines indicate the position of the highest core states, the start of the ernergy contour and the Fermi level.

Plot output of `kkr_scf_wc` workflow

../_images/plot_kkr_scf.png — Visualize the output of an unfinished `kkr_scf_wc` workflow. The vertical lines indicate where individual calculations have started and ended.

Plot output of `kkr_eos_wc` workflow

../_images/plot_kkr_eos.png — Visualize the output of a `kkr_eos_wc` workflow.

Plot multiple KKR calculations at once in the same plot

plot_kkr([34157,31962, 31974], silet=True, strucplot=False, logscale=False)

../_images/plot_kkr_multi_kkrscf.png — Visualize the output of multiple `kkr_scf_wc` workflows without plotting structure.