5.4.1. cell.Cell

eminus.cell.Cell(atom, lattice, ecut, a, basis=None, bands=None, kmesh=1, smearing=0, magnetization=None, verbose=None, **kwargs)[source]

Wrapper to create Atoms classes for crystal systems.

Parameters:

  • atom – Atom symbols.

  • lattice – Lattice system.

  • ecut – Cut-off energy.

  • a – Cell size.

Keyword Arguments:

  • basis – Lattice basis.

  • bands – Number of bands (has to be larger or equal than the occupied states).

  • kmesh – k-point mesh.

  • smearing – Smearing width in Hartree.

  • magnetization – Initial magnetization.

  • verbose – Level of output.

  • **kwargs – Keyword arguments to pass to the Atoms object.

Returns:

Atoms object.