HSEVaspAmsetMaker

class atomate2.vasp.flows.amset.HSEVaspAmsetMaker(name='hse 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), amset_settings=<factory>, relax_maker=<factory>, static_maker=<factory>, dense_uniform_maker=<factory>, deformation_potential_maker=<factory>, dielectric_maker=<factory>, elastic_maker=<factory>, amset_maker=<factory>)[source]

Bases: Maker

Maker to calculate transport properties using AMSET with HSE06 VASP inputs.

Note

Dielectric and elastic constants are still calculated using PBEsol, whereas electronic properties, deformation potentials, and wavefunctions are calculated using HSE06.

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.

  • 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.

  • 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