[QE-users] Fermi Level at Valence Band

[Paolo Giannozzi]

On Tue, Jul 16, 2019 at 8:34 PM Latifur Rahman Tanzil <
latif.tanzil.22 at gmail.com> wrote:

The Fermi level should be at the middle of Valence Band and Conduction
> Band. Why does it pin to valence band every time a semiconductor dos is
> calculated ??
>

the code knows nothing about the correct T=0 limit of the Fermi level: it
performs a bisection and locates the Fermi energy that yields the correct
number of electrons, within some small threshold. It can be anywhere
between the top of the VB (plus a few times the gaussian broadening) and
the bottom of the CB (minus a few times the gaussian broadening.

Paolo




> Thank you !!!
>
> Md. Latifur Rahman
> EEE
> BUET
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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