[Wien] global energy parameter

[stargmoon]

Thanks a lot to Peter and Stefaan. 
 
Sincerely,
 
Stargmoon

Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at> wrote:
> For my calculated system, the Fermi energy of the self-consistent solution is smaller than my global energy parameter. And there are no ghost bands. It seems that I don't understand what the global energy parameter does mean, because for each orbital 'l' there is a corresponding energy parameter El. Why do we need an extra global energy parameter? Am I right? And whether the wrong energy parameters are both sufficient and necessary for the ghost bands?

We expand our wf inside the spheres up to l=10 !!! Special energy
parameters are used mainly for s,p,d (f), but all the higher l-values use
the "global" one.
Usually the energy dependence of their radial wf is quite small, so if EF
is not very much lower (e.g. below 0.0 Ry) it certainly does not hurt.

P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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