GroupTheory`
GroupTheory`

GORestrict

GORestrict

is an option to restrict the number of bands taken into account for a fit.

Details and Options

  • If you want to fit a TB-Hamiltonian against an ab initio band structure, your Hamiltonian has a certain dimension N, dependent on the number of orbitals taken into account. Thus, you will get N bands in the TB calculation. It might be meaningful to take less bands into account.
  • The band structure calculation is performed at NKP k-points. If you want to restrict the number of bands taken into account, you have to provide a list of length NKP to GORestrict containing the number of bands for each k-point. The number of bands start with the lowest band!
  • In the fitting itself you can define additional weight factors.
  • See also the description of SimPack.