ElectronPhononSetGenerator#

class atomate2.vasp.sets.core.ElectronPhononSetGenerator(user_incar_settings=<factory>, user_kpoints_settings=<factory>, user_potcar_settings=<factory>, user_potcar_functional=None, auto_ismear=True, auto_ispin=True, auto_lreal=False, auto_metal_kpoints=True, constrain_total_magmom=False, validate_magmom=True, use_structure_charge=False, sort_structure=True, force_gamma=True, symprec=0.1, vdw=None, config_dict=<factory>, temperatures=(0, 100, 200, 300, 400, 500, 600, 700, 800, 900, 1000), reciprocal_density=64)[source]#

Bases: VaspInputGenerator

Class to generate VASP electron phonon input sets.

Note

Requires VASP 6.0 and higher. See https://www.vasp.at/wiki/index.php/Electron- phonon_interactions_from_Monte-Carlo_sampling for more details.

Parameters:

  • temperatures (list of float) – The temperatures for which the electron-phonon interactions are evaluated.

  • reciprocal_density (float) – Density of k-mesh by reciprocal volume.

  • user_incar_settings (dict) –

  • user_kpoints_settings (dict | Kpoints) –

  • user_potcar_settings (dict) –

  • user_potcar_functional (str) –

  • auto_ismear (bool) –

  • auto_ispin (bool) –

  • auto_lreal (bool) –

  • auto_metal_kpoints (bool) –

  • constrain_total_magmom (bool) –

  • validate_magmom (bool) –

  • use_structure_charge (bool) –

  • sort_structure (bool) –

  • force_gamma (bool) –

  • symprec (float) –

  • vdw (str) –

  • config_dict (dict) –

get_incar_updates(structure, prev_incar=None, bandgap=None, vasprun=None, outcar=None)[source]#

Get updates to the INCAR for a static VASP job.

Parameters:

  • structure (Structure) – A structure.

  • prev_incar (dict) – An incar from a previous calculation.

  • bandgap (float) – The band gap.

  • vasprun (Vasprun) – A vasprun from a previous calculation.

  • outcar (Outcar) – An outcar from a previous calculation.

Returns:

A dictionary of updates to apply.

Return type:

dict

get_kpoints_updates(structure, prev_incar=None, bandgap=0.0, vasprun=None, outcar=None)[source]#

Get updates to the kpoints configuration for a non-self consistent VASP job.

Note, these updates will be ignored if the user has set user_kpoint_settings.

Parameters:

  • structure (Structure) – A structure.

  • prev_incar (dict) – An incar from a previous calculation.

  • bandgap (float) – The band gap.

  • vasprun (Vasprun) – A vasprun from a previous calculation.

  • outcar (Outcar) – An outcar from a previous calculation.

Returns:

A dictionary of updates to apply to the KPOINTS config.

Return type:

dict