Contents

aiida_sssp_workflow.workflows.legacy_convergence.bands

Convergence test on bands of a given pseudopotential

Module Contents

Classes

ConvergenceBandsWorkChain

WorkChain to converge test on cohisive energy of input structure

Attributes

UpfData

helper_bands_distence_difference

aiida_sssp_workflow.workflows.legacy_convergence.bands.UpfData
aiida_sssp_workflow.workflows.legacy_convergence.bands.helper_bands_distence_difference
class aiida_sssp_workflow.workflows.legacy_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.legacy_convergence._base.BaseLegacyWorkChain

WorkChain to converge test on cohisive energy of input structure

_INIT_NBANDS_FACTOR = 3.0
_RY_TO_EV = 13.6056980659
classmethod define(cls, spec)

Define the process specification.

init_setup(self)

This step contains all preparation before actaul setup, e.g. set the context of element, base_structure, base pw_parameters and pseudos.

extra_setup_for_rare_earth_element(self)

Extra setup for rare earth element

extra_setup_for_fluorine_element(self)

Extra setup for fluorine element

setup_code_parameters_from_protocol(self)

Input validation

_get_inputs(self, ecutwfc, ecutrho)

get inputs for the evaluation CohesiveWorkChain by provide ecutwfc and ecutrho, all other parameters are fixed for the following steps

run_reference(self)

run on reference calculation

run_samples(self)

run on all other evaluation sample points

get_result_metadata(self)

define a dict of which is the metadata of the results, e.g. the unit of the properties return a list type

for example:

return {

‘absolute_unit’: ‘eV/atom’, ‘relative_unit’: ‘%’,

}

helper_compare_result_extract_fun(self, sample_node, reference_node, **kwargs)

implement

results(self)

results