hetero2d.workflow package

Submodules

hetero2d.workflow.core module

This module sets up the vasp input files for the workflow to simulate 2D materials adsorbed on a substrate slab.

hetero2d.workflow.core.get_heterostructures_stabilityWF(struct_2d, struct_sub, struct_3d2d, heterotransformation_params, slab_params, user_additions, tags={}, bin_2d='>>vasp_cmd<<', bin_3d='>>vasp_cmd<<', dipole=None, uis=None, uis_2d=None, vis_2d=None, uis_3d2d=None, vis_3d2d=None, uis_bulk=None, vis_bulk=None, uis_trans=None, vis_trans=None, uis_iface=None, vis_iface=None)

Relax reference structures to determine energetic parameters related to the formation of 2D films adsorbed onto substrates. Heterointerfaces are created from the relaxed 2D and substrate slabs which generate a symmetry matched, low lattice mismatch between the 2D material and substrate slab. The user should be familiar with the behaviour of heterointerface function before runnings simulations (load hetero2d.manipulate.heterotransmuter import hetero_interfaces). Default relaxation set CMDLInterfaceSet. Specify a complete vasp input set or update the vis set using the uis_i tag to change vasp behaviour. It is also possible to use the general uis to update all vis.

Parameters

  • struct_2d (Structure) – The primitive unit cell of the 2D structure to adsorb onto the substrate slab.

  • struct_sub (Structure) – The substrate (bulk phase or substrate slab) to adsorb the 2D material.

  • struct_3d2d (Structure) – The bulk reference phase for the 2D material.

  • heterotransformation_params (list) – A list of dictionaries where the keys represent the arguments of the hetero_interfaces function and the value is the argument excluding the structures. Dictionary keys [{hetero_interfaces function args: value}]. See hetero_interfaces module for args.

  • slab_params (dict) – Same parameter format as the TransmuterFW to create a substrate slab.

  • user_additions (dict) – A specification to control the workflow. See firetasks.heteroiface_tasks._update_spec for a detailed list of parameters.

  • bin_2d (str) – VASP run command for the VASP version compiled to restrict vacuum spacing in z direction from shrinking artifically.

  • bin_3d (str) – VASP run command for the VASP version compiled normally.

Other Parameters

  • dipole (bool) – If True, dipole corrections will be used for all slab calculations. Defaults to True.

  • tags (dict) – A dictionary applying tags to - general (all), 2d, 3d2d, bulk, transmuter, and iface fireworks.

  • uis (dict) – A dictionary of general user incar settings you wish to apply to every simulation. Defaults to None.

  • uis_I (dict) – A dictionary of INCAR settings to override the VASPInputSet defaults or set additional commands for the Ith structure where I = 2d, 3d2d, bulk, trans, and iface.

  • vis_I (VASPInputSet) – A VASP input set to relax the Ith materials where I = 2d, 3d2d, bulk, trans, and iface. Defaults to CMDLInterfaceSet.

Returns

Heterostructure workflow

Module contents