aim2dat.io.phonopy¶

Module of functions to read output-files from phonopy.

Module Contents¶

Functions¶

aim2dat.io.phonopy.read_atom_proj_density_of_states(parameter_file_name, mesh=100, force_sets_file_name=None, force_constants_file_name=None, phonopy_kwargs={})[source]¶

Read the atom projected density of phonon states from phonopy.

Parameters:¶

• parameter_file_name (str) – Phonopy yaml-file containing all settings and parameters.

• mesh (list) – Number of points in each dimension.

• force_sets_file_name (str or None) – Force sets file. If set to None force_constants_filename needs to be set.

• force_constants_file_name (str or None) – For ceonstants file. If set to None force_sets_file_name needs to be set.

• phonopy_kwargs (dict) – Additional keywords for phonopy.load.

Returns:¶

dict – Dictionary containing the projected density of states for each kind.

aim2dat.io.phonopy.read_band_structure(parameter_file_name, path, npoints, force_sets_file_name=None, force_constants_file_name=None, path_labels=None, phonopy_kwargs={})[source]¶

Read band structure using phonopy.

Parameters:¶

• parameter_file_name (str) – Phonopy yaml-file containing all settings and parameters.

• path (list) – Nested list of high-symmetry points.

• force_sets_file_name (str or None) – Force sets file. If set to None force_constants_filename needs to be set.

• force_constants_file_name (str or None) – For ceonstants file. If set to None force_sets_file_name needs to be set.

• path_labels (list or None) – List of labels for the high-symmetry points specified in path.

• phonopy_kwargs (dict) – Additional keywords for phonopy.load.

Returns:¶

• output_bands (dict) – Dictionary containing the k-path and the eigenvalues.

• reference_cell (list) – Reference cell.

aim2dat.io.phonopy.read_qha_properties(calculation_folders=None, thermal_properties_file_names=None, ev_file_name=None, std_output_file_name=None, mesh=100, t_min=0, t_max=1000, t_step=10, phonopy_kwargs={})[source]¶

Read the outputs from a quasi-harmonic approximation calculation.

Parameters:¶

• calculation_folders (list or None) – Folders containing the calculations of different volumes. If None thermal_properties_file_names needs to be set instead.

• thermal_properties_file_names (list or None) – List of thermal properties yaml files generated by phonopy.

• ev_file_name (str or None) – File containing volumes and energies.

• std_output_file_name (str or None) – File name of the standard output files.

• mesh (list or int) – Number of points in each dimension.

• t_min (int) – Minimum temperature

• t_max (int) – Maximum temperature

• phonopy_kwargs (dict) – Additional keywords for phonopy.load.

Returns:¶

dict – Dictionary containing the qha properties.

aim2dat.io.phonopy.read_thermal_properties(parameter_file_name, mesh=100, t_min=0, t_max=1000, t_step=10, force_sets_file_name=None, force_constants_file_name=None, phonopy_kwargs={})[source]¶

Read the thermal properties from phonopy.

Parameters:¶

• parameter_file_name (str) – Phonopy yaml-file containing all settings and parameters.

• mesh (list) – Number of points in each dimension.

• t_min (int) – Minimum temperature

• t_max (int) – Maximum temperature

• force_sets_file_name (str or None) – Force sets file. If set to None force_constants_filename needs to be set.

• force_constants_file_name (str or None) – For ceonstants file. If set to None force_sets_file_name needs to be set.

• phonopy_kwargs (dict) – Additional keywords for phonopy.load.

Returns:¶

dict – Dictionary containing the thermal properties.

aim2dat.io.phonopy.read_total_density_of_states(parameter_file_name, mesh=100, force_sets_file_name=None, force_constants_file_name=None, phonopy_kwargs={})[source]¶

Read the total density of phonon states from phonopy.

Parameters:¶

• parameter_file_name (str) – Phonopy yaml-file containing all settings and parameters.

• mesh (list) – Number of points in each dimension.

• force_sets_file_name (str or None) – Force sets file. If set to None force_constants_filename needs to be set.

• force_constants_file_name (str or None) – For ceonstants file. If set to None force_sets_file_name needs to be set.

• phonopy_kwargs (dict) – Additional keywords for phonopy.load.

Returns:¶

dict – Dictionary containing the total density of states.