VaspLobsterMaker#

class atomate2.vasp.flows.lobster.VaspLobsterMaker(name='lobster', relax_maker=<factory>, lobster_static_maker=<factory>, lobster_maker=<factory>, delete_wavecars=True, address_min_basis=None, address_max_basis=None)[source]#

Bases: Maker

Maker to perform a Lobster computation.

The calculations performed are:

  1. Optional optimization.

  2. Optional static computation with symmetry to preconverge the wavefunction.

  3. Static calculation with ISYM=0.

  4. Several Lobster computations testing several basis sets are performed.

Note

The basis sets can only be changed with yaml files.

Parameters:

  • name (str) – Name of the flows produced by this maker.

  • relax_maker (.BaseVaspMaker or None) – A maker to perform a relaxation on the bulk. Set to None to skip the bulk relaxation.

  • preconverge_static_maker (.BaseVaspMaker or None) – A maker to perform a preconvergence run before the wavefunction computation without symmetry

  • lobster_static_maker (.BaseVaspMaker) – A maker to perform the computation of the wavefunction before the static run. Cannot be skipped. It can be LOBSTERUNIFORM or LobsterStaticMaker()

  • lobster_maker (.LobsterMaker) – A maker to perform the Lobster run.

  • delete_wavecars (bool) – If true, all WAVECARs will be deleted after the run.

  • address_min_basis (str) – A path to a yaml file including basis set information.

  • address_max_basis (str) – A path to a yaml file including basis set information.

make(structure, prev_vasp_dir=None)[source]#

Make flow to calculate bonding properties.

Parameters:

  • structure (.Structure) – A pymatgen structure. Please start with a structure that is nearly fully optimized as the internal optimizers have very strict settings!

  • prev_vasp_dir (str or Path or None) – A previous vasp calculation directory to use for copying outputs.