[Pw_forum] Regarding Fermi Energy

[Ari P Seitsonen]

Dear Manu,

   It depends on what you want to show: In molecular systems one could 
align the energy relative to the vacuum level, with some care also in 1D- 
and 2D-systems as well, but in fully 3D bulk systems the absolute value of 
the energy is arbitrary and one thus better align with the Fermi energy.

   Please note that in systems with a large gap the value of the Fermi 
energy directly provided by 'pw.x' is not necessarily at mid-gap like it 
should be. Then it is better to check it by taking the average of the 
maximum of the valence and minimum of the conduction band.

   Hopefully this helps something.

     Greetings,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Institut für Chemie der Universität Zürich, CH-8057 Zürich
   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935


On Thu, 9 Jan 2014, Manu Hegde wrote:

> Hello All,
> 
> I have a question regarding the Fermi energy. While plotting the DOS or PDOS, do I need to subtract the energy with Fermi energy (to align the Ef to zero)? i.e., E-Ef
> along X-axis? 
> 
> Regards,
> Manu
> 
>