VaspAmsetMaker#

class atomate2.vasp.flows.amset.VaspAmsetMaker(name='VASP amset', doping=(1e+16, 1e+17, 1e+18, 1e+19, 1e+20, 1e+21, -1e+16, -1e+17, -1e+18, -1e+19, -1e+20, -1e+21), temperatures=(200, 300, 400, 500, 600, 700, 800, 900, 1000), use_hse_gap=True, amset_settings=<factory>, relax_maker=<factory>, static_maker=<factory>, dense_uniform_maker=<factory>, dielectric_maker=<factory>, elastic_maker=<factory>, deformation_potential_maker=<factory>, hse_gap_maker=<factory>, amset_maker=<factory>)[source]#

Bases: Maker

Maker to calculate transport properties using AMSET with VASP calculation as input.

Note

It is heavily recommended to symmetrize the structure before passing it to this flow. Otherwise, the transport properties may not lie along the correct axes.

Parameters:

  • name (str) – Name of the flows produced by this maker.

  • doping (tuple of float) – Doping concentrations at which to calculate transport properties.

  • temperatures (tuple of float) – Temperatures at which to calculate transport properties.

  • use_hse_gap (bool) – Whether to perform a HSE06 calculation to calculate the band gap for use in AMSET. This can impact the results for small band gap materials.

  • relax_maker (.BaseVaspMaker) – A maker to perform a tight relaxation on the bulk. Set to None to skip the bulk relaxation.

  • static_maker (.BaseVaspMaker) – The maker to use for the initial static calculation.

  • dense_uniform_maker (.BaseVaspMaker) – The maker to use for dense uniform calculations.

  • dielectric_maker (.BaseVaspMaker) – The maker to use for calculating dielectric constants.

  • elastic_maker (.ElasticMaker) – The maker to use for calculating elastic constants.

  • deformation_potential_maker (.DeformationPotentialMaker) – The maker to use for calculating acoustic deformation potentials.

  • hse_gap_maker (.BaseVaspMaker) – The maker to use for calculating the band gap using HSE06. Note, this maker is only used if use_hse_gap=True.

  • amset_maker (.AmsetMaker) – The maker to use for running AMSET calculations.

  • amset_settings (dict) –

make(structure, prev_dir=None)[source]#

Make flow to calculate electronic transport properties using AMSET and VASP.

Parameters:

  • structure (.Structure) – A pymatgen structure.

  • prev_dir (str or Path or None) – A previous vasp calculation directory to use for copying outputs.

Return type:

Flow