[Wannier] Any criteria for selecting the inner/outer energy windows?

[Pablo Villar Arribi]

Dear Wannier90 users,

I am working with the code on some iron pnictides. I was not easy but 
now I am able to get real MLWFs for the iron
atoms in some of them (and also zero imaginary part in the real-space 
hamiltonian). However, I can see that both
the convergence and the final spreads strongly depend on the size of the 
inner/outer energy windows. What I have
tried is to disentangle the iron d-bands from the other ones present in 
the same energy range, trying to set the
inner window as big as possible and the outer one containing all the 
bands and features of interest. For some
reason I cannot set the inner energy window wider than 0.35-0.4 eV in 
some compounds, which seems very narrow to
me, since I want to get a reconstruction as close as possible to the DFT 
original one. In other cases I cannot
even reach convergence no matter how small is the size of the inner 
window.

My question is what is the best criteria to know which sizes for both 
energy windows provide a better reconstruction of the DFT electronic 
structure.

Thank you very much in advance.

Pablo


---------------------
Pablo Villar Arribi
PhD student at ESRF
Grenoble, France
--------------------