HSEBSMaker

class atomate2.vasp.jobs.core.HSEBSMaker(name='hse band structure', 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>)[source]

Bases: BaseVaspMaker

Maker to create HSE06 band structure jobs.

Warning

The number of bands will automatically be adjusted based on the number of bands in the previous calculation. Therefore, if starting from a previous structure ensure you are starting from a static/relaxation calculation that has the same number of atoms (i.e., not a smaller/larger cell), as otherwise the number of bands may be set incorrectly.

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"}.

make(structure, prev_dir=None, mode='uniform')[source]

Run an HSE06 band structure 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.

  • mode (str = "uniform") – Type of band structure calculation. Options are: - “line”: Full band structure along symmetry lines. - “uniform”: Uniform mesh band structure. - “gap”: Get the energy at the CBM and VBM.

Return type:

Response