[Pw_forum] Regarding Fermi Energy

[Manu Hegde]

Hi Ari,
Thanks!
Manu


On Thu, Jan 9, 2014 at 4:52 PM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>wrote:

>
> 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
>>
>>
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