PlusU input documentation

Initialize from components and/or dictionary of options.

Used to initialize class qimpy.dft.electrons.xc.PlusU.

YAML template:

U-values: [float]  # Dictionary of U values by species and orbital names.

Parameters:

U-values

Type: float

Dictionary of U values by species and orbital names. For example, to add U to Cu d and O s and p, the yaml input would be:

plus_U:
  Cu d: 2.4 eV
  O s: 0.1 eV
  O p: 0.7 eV