SupercellElectronPhononDisplacedStructureMaker#

class atomate2.vasp.jobs.elph.SupercellElectronPhononDisplacedStructureMaker(name='supercell electron phonon displacements', input_set_generator=<factory>, write_input_set_kwargs=<factory>, copy_vasp_kwargs=<factory>, run_vasp_kwargs=<factory>, task_document_kwargs=<factory>, stop_children_kwargs=<factory>, write_additional_data=<factory>, transformations=('SupercellTransformation', ), transformation_params=None, temperatures=(0, 100, 200, 300, 400, 500, 600, 700, 800, 900, 1000), min_supercell_length=15)[source]#

Bases: TransmuterMaker

Maker to run electron phonon VASP jobs to generate displaced structures.

This job:

  1. Generates a close to cubic supercell with cell lengths > 15 Å.

  2. Performs an IBRION = 6 finite-displacement calculation to calculate the phonon eigenvalues and eigenvectors.

  3. Displaces the atoms to simulate a range of temperatures.

Warning

Electron phonon properties should be converged with respect to supercell size. Typically, cells with all lattice vectors greater than 15 Å should be a reasonable starting point.

Note

The input structure should be well relaxed to avoid imaginary modes. For example, using TightRelaxMaker.

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:

  • name (str) – The job name.

  • input_set_generator (.VaspInputGenerator) – A generator used to make the input set.

  • write_input_set_kwargs (dict) – Keyword arguments that will get passed to write_vasp_input_set.

  • copy_vasp_kwargs (dict) – Keyword arguments that will get passed to copy_vasp_outputs.

  • run_vasp_kwargs (dict) – Keyword arguments that will get passed to run_vasp.

  • task_document_kwargs (dict) – Keyword arguments that will get passed to TaskDoc.from_directory.

  • stop_children_kwargs (dict) – Keyword arguments that will get passed to should_stop_children.

  • write_additional_data (dict) – Additional data to write to the current directory. Given as a dict of {filename: data}. Note that if using FireWorks, dictionary keys cannot contain the “.” character which is typically used to denote file extensions. To avoid this, use the “:” character, which will automatically be converted to “.”. E.g. {"my_file:txt": "contents of the file"}.

  • transformations (tuple[str, ...]) –

  • transformation_params (tuple[dict, ...]) –

  • temperatures (tuple[float, ...]) –

  • min_supercell_length (float) –

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

Run a transmuter VASP job.

Parameters:

  • structure (Structure) – A pymatgen structure object.

  • prev_dir (str or Path or None) – A previous VASP calculation directory to copy output files from.

Return type:

Response