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 f?r Physik - Theoretische Physik, > Martin-Luther-Universit?t 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 ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? 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://www.democritos.it/pipermail/pw_forum/attachments/20091221/9aefbf60/attachment.htm
