pyiron.dft.job package

Submodules

pyiron.dft.job.generic module

class pyiron.dft.job.generic.GenericDFTJob(project, job_name)[source]

Bases: pyiron.atomistics.job.atomistic.AtomisticGenericJob

calc_md(temperature=None, n_ionic_steps=1000, n_print=1, time_step=1.0, retain_charge_density=False, retain_electrostatic_potential=False, **kwargs)[source]
calc_minimize(electronic_steps=400, ionic_steps=100, max_iter=None, pressure=None, algorithm=None, retain_charge_density=False, retain_electrostatic_potential=False, ionic_energy=None, ionic_forces=None, volume_only=False)[source]
Parameters
  • e_tol

  • f_tol

  • max_iter

  • pressure

  • n_print

Returns:

calc_static(electronic_steps=400, algorithm=None, retain_charge_density=False, retain_electrostatic_potential=False)[source]

Returns:

encut
exchange_correlation_functional
fix_spin_constraint
fix_symmetry
get_encut()[source]
get_structure(iteration_step=-1)[source]

Gets the structure from a given iteration step of the simulation (MD/ionic relaxation). For static calculations there is only one ionic iteration step :param iteration_step: Step for which the structure is requested :type iteration_step: int

Returns

atomistics.structure.atoms.Atoms object

plane_wave_cutoff
set_empty_states(n_empty_states=None)[source]
set_encut(encut)[source]

Sets the plane-wave energy cutoff :param encut: The energy cutoff in eV :type encut: float

set_exchange_correlation_functional(exchange_correlation_functional)[source]
set_kmesh_density(kspace_per_in_ang=0.1)[source]
set_kpoints(mesh=None, scheme='MP', center_shift=None, symmetry_reduction=True, manual_kpoints=None, weights=None, reciprocal=True)[source]
Parameters
  • mesh

  • scheme

  • center_shift

  • symmetry_reduction

  • manual_kpoints

  • weights

  • reciprocal

Returns:

set_mixing_parameters(method=None, n_pulay_steps=None, density_mixing_parameter=None, spin_mixing_parameter=None)[source]
spin_constraints
xc

Module contents