atomate.vasp.analysis package

Submodules

atomate.vasp.analysis.phonopy module

atomate.vasp.analysis.phonopy.get_phonopy_gibbs(energies, volumes, force_constants, structure, t_min, t_step, t_max, mesh, eos, pressure=0)

Compute QHA gibbs free energy using the phonopy interface.

Args:

energies (list): volumes (list): force_constants (list): structure (Structure): t_min (float): min temperature t_step (float): temperature step t_max (float): max temperature mesh (list/tuple): reciprocal space density eos (str): equation of state used for fitting the energies and the volumes.

options supported by phonopy: vinet, murnaghan, birch_murnaghan

pressure (float): in GPa, optional.

Returns:

(numpy.ndarray, numpy.ndarray): Gibbs free energy, Temperature

atomate.vasp.analysis.phonopy.get_phonopy_qha(energies, volumes, force_constants, structure, t_min, t_step, t_max, mesh, eos, pressure=0)

Return phonopy QHA interface.

Args:

energies (list): volumes (list): force_constants (list): structure (Structure): t_min (float): min temperature t_step (float): temperature step t_max (float): max temperature mesh (list/tuple): reciprocal space density eos (str): equation of state used for fitting the energies and the volumes.

options supported by phonopy: vinet, murnaghan, birch_murnaghan

pressure (float): in GPa, optional.

Returns:

PhonopyQHA

atomate.vasp.analysis.phonopy.get_phonopy_thermal_expansion(energies, volumes, force_constants, structure, t_min, t_step, t_max, mesh, eos, pressure=0)

Compute QHA thermal expansion coefficient using the phonopy interface.

Args:

energies (list): volumes (list): force_constants (list): structure (Structure): t_min (float): min temperature t_step (float): temperature step t_max (float): max temperature mesh (list/tuple): reciprocal space density eos (str): equation of state used for fitting the energies and the volumes.

options supported by phonopy: vinet, murnaghan, birch_murnaghan

pressure (float): in GPa, optional.

Returns:

(numpy.ndarray, numpy.ndarray): thermal expansion coefficient, Temperature

Module contents