[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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