[Pw_forum] Shifting Fermi energy for Fermi surface calculations

Giuseppe Mattioli giuseppe.mattioli at mlib.ism.cnr.it
Mon Dec 21 17:59:09 CET 2009


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
> -------------------------------------------------------------
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


-- 
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à l'oppression.
********************************************************

   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00016 - Monterotondo Stazione (RM)          
   Tel + 39 06 90672836 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20091221/9aefbf60/attachment.html>


More information about the users mailing list