[Wien] seperation energy
Stefaan Cottenier
Stefaan.Cottenier at fys.kuleuven.be
Wed Jun 21 10:35:17 CEST 2006
> 1)In my work I have to use -1.5 for seperation energy but this energy
> isn't identify for wien(I think) and get -6.0 for seperation energy
> itself.
This value of -1.5 looks meaningless to me. Why do you *have to* use
this value? Perhaps you want to put your Gd-4f in the core? There are
other methods for that (see FAQ on open core method, but even better is
to use LDA+U).
Stefaan
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