Hello all, I am trying to learn more about the fundamentals of WIEN2k (and the LAPW + APW+lo + LO method in general), and I have some quick questions:
Is the energy used to calculate the radial wavefunction u_l(r, E_l) in the LAPW basis is the "OVERALL ENERGY PARAMETER" listed in case.scf1? I.e. for the LAPW basis a single energy parameter is used for the LAPW basis in every band and every angular momentum state l? (I guess that is the point of including LO and APW+lo states; they do a better job of localizing states so only one energy parameter is needed for the LAPW basis?) I guess what I really asking is: are the energy eigenvalues listed at the end of case.scf1 (or in case.energy, or in case.vector) NOT used to calculate the radial wavefunctions in the LAPW basis? Secondly, the definition of a local orbital (equation 2.7 in the WIEN2k manual) describes two energy parameters E_1,l; E_2,l. In the case.scf1 file there is only one energy listed for the local orbital, is this E_2,l (and the global LAPW E_l is used as E_1,l)? Thanks in advance, John McLeod
