Converging the k-point density

class workflows.kpoint_convergence.KPointConvergence(geometryfile=None, result_dir=None, **preparation_kwargs)

Bases: object

Workflow for k-point convergence.

Automatically sets up the calculations needed to check for k-point convergence and analyses the results.

Note

This workflow is wrapped in the utility aims_workflow converge_kpoints.

Parameters:

• geometry (str) – Path to input geometry for preparation mode.
• result_dir (str) – Path to result directory for evaluation mode.
• **preparation_kwargs (dict) – Keyword arguments are passed to FHIAimsSetup.

evaluate_results()

Evaluates results from finished calculations.

interpret_results()

Interprets total energy convergence with respect to commonly used accuracy thresholds.

log_results()

Logs results as table formatted with rich.

plot_interactive()

Plots results interactively via plotly. Requires a browser.

plot_results(show=True)

Plots total energy convergence and band gap convergence.

Parameters:show (bool) – Shows plot via matplotlib if True, else saves to file kconv.png .

prepare_k_point_convergence(**preparation_kwargs)

Prepares files for calculations in directory aimstools_kpoint_convergence/.