Contents

aiida_sssp_workflow.workflows.convergence.bands

Convergence test on bands of a given pseudopotential

Module Contents

Classes

ConvergenceBandsWorkChain

WorkChain to converge test on cohisive energy of input structure

Functions

helper_bands_distence_difference(input_band_structure: aiida.orm.BandsData, ref_band_structure: aiida.orm.BandsData, input_band_parameters: aiida.orm.Dict, ref_band_parameters: aiida.orm.Dict, smearing: aiida.orm.Float, is_metal: aiida.orm.Bool)

get the bands distence difference between two calculations

Attributes

PARA_ECUTWFC_LIST

PARA_ECUTRHO_LIST

aiida_sssp_workflow.workflows.convergence.bands.PARA_ECUTWFC_LIST
aiida_sssp_workflow.workflows.convergence.bands.PARA_ECUTRHO_LIST
aiida_sssp_workflow.workflows.convergence.bands.helper_bands_distence_difference(input_band_structure: aiida.orm.BandsData, ref_band_structure: aiida.orm.BandsData, input_band_parameters: aiida.orm.Dict, ref_band_parameters: aiida.orm.Dict, smearing: aiida.orm.Float, is_metal: aiida.orm.Bool)

get the bands distence difference between two calculations

class aiida_sssp_workflow.workflows.convergence.bands.ConvergenceBandsWorkChain(inputs: Optional[dict] = None, logger: Optional[logging.Logger] = None, runner: Optional[aiida.engine.runners.Runner] = None, enable_persistence: bool = True)

Bases: aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain

WorkChain to converge test on cohisive energy of input structure

_RY_TO_EV = 13.6056980659
classmethod define(cls, spec)

Define the process specification.

setup_protocol(self)

For different convergence sub-workflow implement only needed parameters from protocol.

init_step(self)

A empty initial step which customized by user

get_create_process(self)

the create process

get_evaluate_process(self)

the evaluate process

get_parsed_results(self)

Defined the return values will be recorded in output_parameters This method return a dict with keys as name of results and values as the unit of corresponding results. The results are read from the evaluate helper function defined in get_evaluate_process.

get_converge_y(self)

The name of value in the output of evaluate process, use in as the convergence value. The first element of tuple is the name of the value and the second is a tuple of (<description>, <unit>).

get_create_process_inputs(self)

The inputs used to running the create workflow Normally the corresponding property evaluation workflow.

get_evaluate_process_inputs(self)

The inputs used to running the evaluate workflow Including inputs not passed from the previous create workflow Normally the reference value of run_ref step.

get_output_input_mapping(self)

return output_input_mapping from create workflow to evaluate workflow