[Wien] Energies in LAPW basis

[Stefaan Cottenier]

You will find these kinds of questions answered in 
http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW-2_cottenier.pdf , 
in particular chapter 6.

> 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?

Indeed, these are not the ones that are used. Using individual 
eigenvalues instead of a fixed linearization energy would miss the point 
of making a linearization.

> 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)?

Yes and no. Yes, this is E_2,l. No, it is not the global linearization 
energy, but rather the linearization energy for the regular LAPW with 
that l-value. The latter can be equal to the global one, but need not to 
be so (see the paragraph underneath eq. 4.4 of the pdf given above).

Stefaan