[Wien] Is it possible artificially shift Fermi level for optical calculations?

[Martin Gmitra]

My system is a metal, and should be a semimetal (it is graphene on a
semiconduncting surface). Wien2k gives hole doping of graphene. Once a
dipole correction would be included (cross-checked in Quantum
Espresso), the Fermi level should lie at the Dirac point. From there
came my question about shifting of the Fermi level. The Fermi level in
fact determines which transitions from occupied to unoccupied states
take place.

Best regards,
Martin Gmitra

On Tue, Nov 11, 2014 at 9:48 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at> wrote:
> I'm not sure I understand. How should EF affect your calculation of optics ?
>
> Is this a metal or an insulator ?
>
> If you want a bigger gap you can use a "scissors"-shift in case.inkram.
>
>
>
> On 11/10/2014 06:28 PM, Martin Gmitra wrote:
>>
>> Dear Wien2k users,
>>
>> I am dealing with a slab system having a significant dipole moment.
>> Therefore, there is a Fermi level offset. I would like to calculate
>> optical properties of the system while I need to artificially shift
>> Fermi level. Do you have an idea how to do that?
>>
>> Best regards,
>> Martin Gmitra, Uni Regensburg
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>
> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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