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

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

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

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

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

a) Is it necessary that you create a supercell with such a dipole ? Can't you put the graphene on both sides and make a symmetric slab ? b) The easiest way is probably to rerun x lapw2 -fermi with different NE in case.in2. Vary NE until EF is where you want it. However, I don't think it

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

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