generate_slab

atomate2.vasp.jobs.adsorption.generate_slab(bulk_structure, min_slab_size, surface_idx, min_vacuum_size, min_lw)[source]

Generate the adsorption slabs without adsorbates.

Parameters:

  • bulk_structure (Structure) – The bulk/unit cell structure.

  • min_slab_size (float) – The minimum size of the slab. In Angstroms or number of hkl planes. See pymatgen.core.surface.SlabGenerator for more details.

  • surface_idx (tuple) – The Miller index [h, k, l] of the surface.

  • min_vacuum_size (float) – The minimum size of the vacuum region. In Angstroms or number of hkl planes. See pymatgen.core.surface.SlabGenerator for more details.

  • min_lw (float) – The minimum length and width of the slab.

Returns:

The slab structure without adsorbates.

Return type:

Structure