[Wien] about the E (TOP) of O

[Yushan Wang]

No, I find the fermi energy is just 0.23.
so should I change the E(top) to less than 0.23?

yushan

On Fri, 24 Oct 2003, Stefaan Cottenier wrote:

>
> > ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  O 1
> >           OVERALL ENERGY PARAMETER IS    0.3000
> >           OVERALL BASIS SET ON ATOM IS LAPW
> >           E( 0)=   -1.0300   E(BOTTOM)=   -2.370   E(TOP)=    0.310
> >              LAPW
> >           E( 0)=    0.3000
> >              LOCAL ORBITAL
> >           E( 1)=    0.3000
> >              LAPW
> > My question: should I change the E(TOP) to be negative?
>
> No. Probably you expect that these s-states are completely belo
> E_fermi, and now you are confused that the top of the band has
> positive energies? Well, look at :FER to see the value of E_fermi
> (which is not at zero !). It's probably larger than 0.310, so you have
> what you expect.
>
> Stefaan
>
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