Hubbard parameters


keyword: calculation.Hubbard.isIncluded

possible values: 1, true, 0, false

default value: false

description: If it is true or 1, a Hubbard-like term, the so called LDA+U, is added to the potential.

an example:

calculation.Hubbard.isIncluded = true
feature status  : experimental.


keyword: calculation.Hubbard.parameterBlock

possible values: N (the number of atomic species whose Hubbard U values needs to be re-defined.)

default value: no default value, must input when Hubbard.isIncluded is true

description: This block is used to overwrite the default Hubbard U values of specified atomic basis. There must be exactly N lines in the block, and followed by a line of end used as a end mark of the block. Each line has two strings, which specify the AtomType and OrbitalType of the atomic basis respectively, and enough U values for s, p, d, and f orbitals, respectively. Note that the unit of the U values is defined by the parameter calculation.control.energyUnit.

an example:

calculation.Hubbard.parameterBlock = 3
Fe DZP 0 0 2
Co DZP 0 0 4
Ni DZP 0 0 3 6
feature status  : experimental.