Contents

aiida_sssp_workflow.workflows.legacy_convergence.pressure

Convergence test on pressure of a given pseudopotential

Module Contents

Classes

ConvergencePressureWorkChain

WorkChain to converge test on pressure of input structure

Functions

helper_get_volume_from_pressure_birch_murnaghan(P, V0, B0, B1)

Knowing the pressure P and the Birch-Murnaghan equation of state

helper_pressure_difference(input_parameters: aiida.orm.Dict, ref_parameters: aiida.orm.Dict, V0: aiida.orm.Float, B0: aiida.orm.Float, B1: aiida.orm.Float) → aiida.orm.Dict

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Attributes

UpfData

aiida_sssp_workflow.workflows.legacy_convergence.pressure.UpfData
aiida_sssp_workflow.workflows.legacy_convergence.pressure.helper_get_volume_from_pressure_birch_murnaghan(P, V0, B0, B1)

Knowing the pressure P and the Birch-Murnaghan equation of state parameters, gets the volume the closest to V0 (relatively) that is such that P_BirchMurnaghan(V)=P

retrun unit is (%)

aiida_sssp_workflow.workflows.legacy_convergence.pressure.helper_pressure_difference(input_parameters: aiida.orm.Dict, ref_parameters: aiida.orm.Dict, V0: aiida.orm.Float, B0: aiida.orm.Float, B1: aiida.orm.Float) → aiida.orm.Dict

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class aiida_sssp_workflow.workflows.legacy_convergence.pressure.ConvergencePressureWorkChain(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 pressure of input structure

_EOS_SCALE_COUNT = 7
_EOS_SCALE_INCREMENT = 0.02
classmethod define(cls, spec)

Define the specification of the process, including its inputs, outputs and known exit codes.

A metadata input namespace is defined, with optional ports that are not stored in the database.

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