subject:"\[Wien\] Energies in LAPW basis"

[Wien] Energies in LAPW basis

2012-07-10 Thread McLeod, John

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.

[Wien] Energies in LAPW basis

2012-07-10 Thread 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