[Pw_forum] Shifting Fermi energy for Fermi surface calculations

[Giuseppe Mattioli]

Dear Nicki
You could add (or remove) some fraction of electronic charge and perform a new 
scf calculation.
Giuseppe

On Monday 21 December 2009 15:04:57 Nicki Frank Hinsche wrote:
> Hi there,
>
> I just want to know whether and how it is possible to shift the Fermi
> energy before constructing the Fermi surface?! See the following
> scenario:
>
> 1. making a scf calculation for a semiconductor - the Fermi energy
> will be in the energy gap (thats all right) and there will be (of
> course) no Fermi surface
> 2. I want to simulate doping for some tests, just by shifting the
> Fermi energy a bit into either valence or conduction band - there
> would be a fermi surface - this is what I want
>
> ...so,how can I shift the Fermi energy (manually) after a scf
> calculation to an energy quit near the original one and calculate the
> Fermi surface afterwards?
>
> ..thanks a lot
>
> Nicki
> -------------------------------------------------------------
> Nicki Frank Hinsche, Dipl. Phys.
> Institut für Physik - Theoretische Physik,
> Martin-Luther-Universität Halle-Wittenberg,
> Von-Seckendorff-Platz 1, Raum 1.07
> D-06120 Halle/Saale, Germany
> Tel.: ++49 345 5525460
> -------------------------------------------------------------
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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
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