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