pyiron_atomistics.vasp.vasp.vasp_function

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pyiron_atomistics.vasp.vasp.vasp_function#

pyiron_atomistics.vasp.vasp.vasp_function(working_directory: str, structure: Atoms, plane_wave_cutoff: float | int | None = None, exchange_correlation_functional: str | None = None, spin_constraints: str | None = None, write_electrostatic_potential: bool | None = None, write_charge_density: bool | None = None, write_wave_funct: bool | None = None, write_resolved_dos: bool | None = None, sorted_indices: list | None = None, fix_spin_constraint: bool | None = None, fix_symmetry: bool | None = None, eddrmm_handling: str = 'ignore', coulomb_interactions_kwargs: dict | None = None, algorithm_kwargs: dict | None = None, calc_mode: str = 'static', calc_kwargs: dict | None = None, band_structure_calc_kwargs: dict | None = None, convergence_precision_kwargs: dict | None = None, dipole_correction_kwargs: dict | None = None, electric_field_kwargs: dict | None = None, occupancy_smearing_kwargs: dict | None = None, fft_mesh_kwargs: dict | None = None, mixing_parameters_kwargs: dict | None = None, n_empty_states: int | None = None, rwigs_kwargs: dict | None = None, spin_constraint_kwargs: dict | None = None, kpoints_kwargs: dict | None = None, server_kwargs: dict | None = None, executable_version: str | None = None, executable_path: str | None = None, incar_file: str | list | dict | None = None, kpoints_file: str | list | dict | None = None)[source]#
Parameters:

  • working_directory

  • structure

  • plane_wave_cutoff

  • exchange_correlation_functional

  • spin_constraints

  • write_electrostatic_potential

  • write_charge_density

  • write_wave_funct

  • write_resolved_dos

  • sorted_indices

  • fix_spin_constraint

  • fix_symmetry

  • eddrmm_handling

  • coulomb_interactions_kwargs

  • algorithm_kwargs

  • calc_mode

  • calc_kwargs

  • band_structure_calc_kwargs

  • convergence_precision_kwargs

  • dipole_correction_kwargs

  • electric_field_kwargs

  • occupancy_smearing_kwargs

  • fft_mesh_kwargs

  • mixing_parameters_kwargs

  • n_empty_states

  • rwigs_kwargs

  • spin_constraint_kwargs

  • kpoints_kwargs

  • server_kwargs

  • executable_version

  • executable_path

  • incar_file

  • kpoints_file

Returns:

Tuple consisting of the shell output (str), the parsed output (dict) and a boolean flag if

the execution raised an accepted error.

Return type:

str, dict, bool

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