shakenbreak.vasp module#

Module to generate VASP input files for defect calculations

class shakenbreak.vasp.DefectRelaxSet(structure, **kwargs)[source]#

Bases: MPRelaxSet

Extension to MPRelaxSet which modifies some parameters appropriate for defect calculations.

Parameters:

  • charge (int) – Charge of the defect structure

  • structure – Structure

  • kwargs – Same as those supported by DictSet.

property all_input#

vasp object}

Returns:

object}, e.g., {‘INCAR’: Incar object, …}

Return type:

dict of {filename

Type:

Returns all input files as a dict of {filename

property incar#

Get Incar object

property potcar#

Potcar object.

shakenbreak.vasp.write_vasp_gam_files(single_defect_dict: dict, input_dir: Optional[str] = None, incar_settings: Optional[dict] = None, potcar_settings: Optional[dict] = None) → None[source]#

Generates input files for vasp Gamma-point-only relaxation.

Parameters:

  • single_defect_dict (dict) – Single defect-dictionary from prepare_vasp_defect_inputs() output dictionary of defect calculations (see example notebook)

  • input_dir (str) – Folder in which to create vasp_gam calculation inputs folder (Recommended to set as the key of the prepare_vasp_defect_inputs() output directory) (default: None)

  • incar_settings (dict) – Dictionary of user INCAR settings (AEXX, NCORE etc.) to override default settings. Highly recommended to look at /SnB_input_files/incar.yaml, or output INCARs or doped.vasp_input source code, to see what the default INCAR settings are. Note that any flags that aren’t numbers or True/False need to be input as strings with quotation marks (e.g. {“ALGO”: “All”}). (default: None)

  • potcar_settings (dict) – Dictionary of user POTCAR settings to override default settings. Highly recommended to look at default_potcar_dict from doped.vasp_input to see what the (Pymatgen) syntax and doped default settings are. (default: None)

Returns:

None