[Wien] REG: including 4f state in calculation

[Stefaan Cottenier]

>     I have done some calculation for La containing compounds with out
> including 4f state. Now I want to do the same with including 4f state in
> the calculation. So how can I  include  the 4f state, such that it will
> consider in the calculation. And from which file I will get this
> information about the  basis set and the size of the hamiltonian of my
> system. So, please help me in this point.

As long as you stick to regular LDA/GGA calculations (no LDA+U or 
hybrids), you don't have to do anything special for f-electrons. Even 
for La, there will be f-character in your APW+lo basis functions (and 
much more than just f (l=3), it goes to l_max=10 by default).

Information about the basis set (linearization energies, matrix size, 
number of local orbitals) is found in case.scf, around the :RKM line.

Stefaan