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Phonon Workflow

Purpose: Phonon workflow specialization with method/results classes

Relationship map

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classDiagram
    class Phonon
    class PhononMethod
    class PhononResults
    class SimulationWorkflow
    class SimulationWorkflowMethod
    class SimulationWorkflowResults
    class WorkflowConvergenceResults
    SimulationWorkflow <|-- Phonon
    SimulationWorkflowMethod <|-- PhononMethod
    SimulationWorkflowResults <|-- PhononResults
    Phonon *-- PhononMethod : method
    Phonon *-- PhononResults : results
    SimulationWorkflow *-- SimulationWorkflowMethod : method
    SimulationWorkflow *-- SimulationWorkflowResults : results
    SimulationWorkflowResults *-- WorkflowConvergenceResults : convergence

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inheritance (is-a)
composition (has-a)

Quantities by Key Sections

SimulationWorkflow

Section Description MetaInfo
SimulationWorkflow Base class for simulation workflows. Open in MetaInfo browser

This section has no direct quantities.

SimulationWorkflowMethod

Section Description MetaInfo
SimulationWorkflowMethod Open in MetaInfo browser

This section has no direct quantities.

SimulationWorkflowResults

Section Description MetaInfo
SimulationWorkflowResults Base class for simulation workflow results sub-section definition. Open in MetaInfo browser
Quantity Type Description
finished_normally m_bool(bool) Indicates if calculation terminated normally.
is_converged m_bool(bool) Represents if the convergence targets have been reached (True) or not (False).

Phonon

Section Description MetaInfo
Phonon Definitions for a phonon workflow. Open in MetaInfo browser

This section has no direct quantities.

PhononMethod

Section Description MetaInfo
PhononMethod Open in MetaInfo browser
Quantity Type Description
force_calculator m_str(str) Name of the program used to calculate the forces.
phonon_calculator m_str(str) Name of the program used to perform phonon calculation.
mesh_density m_float64(float) Density of the k-mesh for sampling.
random_displacements m_bool(bool) Identifies if displacements are made randomly.
with_non_analytic_correction m_bool(bool) Identifies if non-analytical term corrections are applied to dynamical matrix.
with_grueneisen_parameters m_bool(bool) Identifies if Grueneisen parameters are calculated.

PhononResults

Section Description MetaInfo
PhononResults Open in MetaInfo browser
Quantity Type Description
n_imaginary_frequencies m_int32(int) Number of modes with imaginary frequencies.
n_bands m_int32(int) Number of phonon bands.
n_qpoints m_int32(int) Number of q points for which phonon properties are evaluated.
qpoints m_float64(float) (shape: ['n_qpoints', 3]) Value of the qpoints.
group_velocity m_float64(float) (shape: ['n_qpoints', 'n_bands', 3]) Calculated value of the group velocity at each qpoint.
n_displacements m_int32(int) Number of independent displacements.
n_atoms m_int32(int) Number of atoms in the simulation cell.
displacements m_float64(float) (shape: ['n_displacements', 'n_atoms', 3]) Value of the displacements applied to each atom in the simulation cell.