aiida_vasp.utils.ldau#
Functions to setting up LDA+U calculations
Module Contents#
Functions#
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 |
Data#
API#
- aiida_vasp.utils.ldau.FELEMS = ['La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Ac', 'Th...#
- aiida_vasp.utils.ldau.get_ldau_keys(structure: aiida.orm.StructureData, mapping: dict[str, list[int | float | str]], utype: int = 2, jmapping: dict[str, list[int | float | str]] | None = None, felec: bool = False) dict[str, str | float][source]#
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