You can't change/fix were the Fermi level is. The Fermi level is the
electron chemical potential, so it depends on the number of electrons in
What some people does is to "normalize" it to zero, but this doesn't change
its relative position to the bands.
They only thing that occurs now is doing a polarized calculation (as it
treat the electrons with different spins, different).
Em qui, 1 de fev de 2018 19:07, Sunetra Das <sunetra.das...@gmail.com>
> Dear all Siesta users,
> I am trying to calculate and reproduce the band structure for a certain 2D
> system. The band structure of the system has already been calculated using
> a different software and published. Even though the band structure remains
> the same when calculated using Siesta, the bands are forming at lower
> energy values with respect to the Fermi level.
> How to correct this mismatch and get the bands at their correct energies?
> In my calculation the Fermi level lies near the conduction band whereas in
> the already published data the Fermi level lies very close to the valence
> band. Is there any way to correct for this discrepancy?
> The calculations have been performaned in GGA-PBE exchange correlation
> functional as was done in published data.
> Any suggestion is humbly appreciated.
> Sunetra Das.