[Wien] about the E (TOP) of O

[Stefaan Cottenier]

> 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