ConvergenceSummary

pydantic model atomate2.aims.schemas.task.ConvergenceSummary[source]

Summary of the outputs for an FHI-aims convergence calculation.

Parameters:

  • structure (Structure or Molecule) – The output structure object

  • converged (bool) – Is convergence achieved?

  • convergence_criterion_name (str) – The output name of the convergence criterion

  • convergence_field_name (str) – The name of the input setting to study convergence against

  • convergence_criterion_value (float) – The output value of the convergence criterion

  • convergence_field_value (Any) – The last value of the input setting to study convergence against

  • asked_epsilon (float) – The difference in the values for the convergence criteria that was asked for

  • actual_epsilon (float) – The actual difference in the convergence criteria values

field structure: Structure | Molecule = None

The pymatgen object of the output structure

field converged: bool = None

Is convergence achieved?

field convergence_criterion_name: str = None

The output name of the convergence criterion

field convergence_field_name: str = None

The name of the input setting to study convergence against

field convergence_criterion_value: float = None

The output value of the convergence criterion

field convergence_field_value: Any = None

The last value of the input setting to study convergence against

field asked_epsilon: float | None = None

The difference in the values for the convergence criteria that was asked for

field actual_epsilon: float = None

The actual difference in the convergence criteria values

classmethod from_aims_calc_doc(calc_doc)[source]

Create a summary from an FHI-aims calculation document.

Parameters:

calc_doc (.Calculation) – An FHI-aims calculation document.

Returns:

The summary for convergence runs.

Return type:

.ConvergenceSummary

classmethod from_data(structure, convergence_data)[source]

Create a summary from the convergence data dictionary.

Parameters:

  • structure (Structure | Molecule) – a Pymatgen structure object

  • convergence_data (dict[str, Any]) – A dictionary containing convergence data for the run.

Returns:

The summary for convergence runs.

Return type:

.ConvergenceSummary