aiida_vasp.workchains.v2.inputset.vaspsets

Default input sets for VASP

Module Contents

Classes

VASPInputSet

Input set for VASP

Functions

get_ldau_keys

Setup LDAU mapping. In VASP, the U for each species has to be defined in the order that they appear in POSCAR. This is a helper to make sure the values of U are associated to each specie

API

class aiida_vasp.workchains.v2.inputset.vaspsets.VASPInputSet(set_name, overrides=None, verbose=False)

Bases: aiida_vasp.workchains.v2.inputset.base.InputSet

Input set for VASP

Initialization

Initialise an InputSet

Args:

set_name: Name of the set to be loaded overrides: A dictionary of overriding inputs, the keys should be in lower case.

get_input_dict(structure, raw_python=True) → Union[dict, aiida.orm.Dict]

Compose the Dict object containing the input settings.

get_pp_mapping(structure: aiida.orm.StructureData) → dict

Return the mapping from element to the POTCAR name

get_potcar_family() → str

get_kpoints_spacing()

aiida_vasp.workchains.v2.inputset.vaspsets.get_ldau_keys(structure, mapping, utype=2, jmapping=None, felec=False)

Setup LDAU mapping. In VASP, the U for each species has to be defined in the order that they appear in POSCAR. This is a helper to make sure the values of U are associated to each specie

Arguments:

structure: the structure, either StructureData or ase.Atoms is fine mapping: a dictionary in the format of {“Mn”: [d, 4]…} for U utype: the type of LDA+U, default to 2, which is the one with only one parameter jmapping: a dictionary in the format of {“Mn”: [d, 4]…} but for J felec: Whether we are dealing with f electrons, will increase lmaxmix if we are.

Returns:

dict_update: a dictionary to be used to update the raw input parameters for VASP