- 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)#
Maker to perform a Lobster computation.
The calculations performed are:
Optional static computation with symmetry to preconverge the wavefunction.
Static calculation with ISYM=0.
Several Lobster computations testing several basis sets are performed.
The basis sets can only be changed with yaml files.
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
Noneto 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)#
Make flow to calculate bonding properties.
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.