analyze_free_energy

atomate2.common.jobs.qha.analyze_free_energy(phonon_outputs, structure, t_max=None, pressure=None, ignore_imaginary_modes=False, eos_type='vinet', **kwargs)[source]

Analyze the free energy from all phonon runs.

Parameters:

  • phonon_outputs (list[PhononBSDOSDoc]) – list of PhononBSDOSDoc objects

  • structure (Structure object) – Corresponding structure object.

  • t_max (float) – Max temperature for QHA in Kelvin.

  • pressure (float) – Pressure for QHA in GPa.

  • ignore_imaginary_modes (bool) – If True, all free energies will be used for EOS fit

  • kwargs (dict) – Additional keywords to pass to this job

  • eos_type (str)

Return type:

Flow