[Wien] [Wien2k Users] Global Energy parameter
Stefaan Cottenier
Stefaan.Cottenier at UGent.be
Wed Jan 27 14:40:47 CET 2010
> I hope you remember that you gave the suggestion of changing the energy
> parameter from 0.90 to 1.3. (my earlier mail on some errors)
No, I don't remember that ;-)
> After you suggested that, I have kept the energy parameter for d and f
> orbitals as 1.30 (1.20 also is quite a good value, the ENE increases only
> slightly).
> The default value of 0.30 does not seem to work.
> So I changed it.
Please consider using the -in1ef option, which should give you optimal
global linearization energies.
The default 0.30 is often too low for systems with f-electrons (heavy
elements ==> high Fermi energy ==> 0.30 is too far below E_fermi to be a
good global linearization energy).
Stefaan
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