[Wien] BJ vs. mBJ

[tran at theochem.tuwien.ac.at]

If a system has a gap, then the Ef (:FER) is set at the top of the
valence band maximum. Since there is for sure a gap in NaCl, whatever
is the used potential, then I don't understand your statement about
unmodified BJ. The value of :FER in case.scf should be equal to
the valence band maximum (grep for :BAN00008: in case.scf). If not
there is something wrong in your calculations.

F. Tran

On Thu, 14 Jan 2016, delamora wrote:

> 
> WIEN2k users,
> 
>         I am trying the mBJ potential and the Unmodified BJ potential, so I took NaCl as an example, so I get for the gap;
> 
> without BJ:      5eV
> 
> mBJ:                 8.2eV, and Ef is at the bottom of the gap
> 
> Unmodified BJ: 6eV, Ef is not at the bottom of the gap
> 
>         With these 3 very different values which one is the best; mBJ or Unmodified BJ?
> 
> 
>         I suppose that the Unmodified BJ is still a potential and cannot be used when Ef is not in the gap.
> 
> 
>             Pablo
> 
> I am using WIEN2k 14.2
> 
> 
>