pyiron.dft.master.murnaghan_dft module

class pyiron.dft.master.murnaghan_dft.MurnaghanDFT(project, job_name='murnaghan')[source]

Bases: pyiron.atomistics.master.murnaghan.Murnaghan

get_encut()[source]
get_structure(iteration_step=- 1)[source]

Returns: Structure with equilibrium volume

set_encut(encut)[source]
Parameters

encut –

Returns:

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: