<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0//EN" "http://www.w3.org/TR/REC-html40/strict.dtd"><html><head><meta name="qrichtext" content="1" /><style type="text/css">p, li { white-space: pre-wrap; }</style></head><body style=" font-family:'Arial'; font-size:10pt; font-weight:400; font-style:normal;">Dear Nicki<br>
You could add (or remove) some fraction of electronic charge and perform a new scf calculation.<br>
Giuseppe<br>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p>On Monday 21 December 2009 15:04:57 Nicki Frank Hinsche wrote:<br>
> Hi there,<br>
><br>
> I just want to know whether and how it is possible to shift the Fermi<br>
> energy before constructing the Fermi surface?! See the following<br>
> scenario:<br>
><br>
> 1. making a scf calculation for a semiconductor - the Fermi energy<br>
> will be in the energy gap (thats all right) and there will be (of<br>
> course) no Fermi surface<br>
> 2. I want to simulate doping for some tests, just by shifting the<br>
> Fermi energy a bit into either valence or conduction band - there<br>
> would be a fermi surface - this is what I want<br>
><br>
> ...so,how can I shift the Fermi energy (manually) after a scf<br>
> calculation to an energy quit near the original one and calculate the<br>
> Fermi surface afterwards?<br>
><br>
> ..thanks a lot<br>
><br>
> Nicki<br>
> -------------------------------------------------------------<br>
> Nicki Frank Hinsche, Dipl. Phys.<br>
> Institut für Physik - Theoretische Physik,<br>
> Martin-Luther-Universität Halle-Wittenberg,<br>
> Von-Seckendorff-Platz 1, Raum 1.07<br>
> D-06120 Halle/Saale, Germany<br>
> Tel.: ++49 345 5525460<br>
> -------------------------------------------------------------<br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> Pw_forum@pwscf.org<br>
> http://www.democritos.it/mailman/listinfo/pw_forum<br>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p><p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p>-- <br>
********************************************************<br>
- Article premier - Les hommes naissent et demeurent<br>
libres et ègaux en droits. Les distinctions sociales<br>
ne peuvent être fondèes que sur l'utilitè commune<br>
- Article 2 - Le but de toute association politique<br>
est la conservation des droits naturels et <br>
imprescriptibles de l'homme. Ces droits sont la libertè,<br>
la propriètè, la sùretè et la rèsistance à l'oppression.<br>
********************************************************<br>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><br></p> Giuseppe Mattioli <br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA <br>
v. Salaria Km 29,300 - C.P. 10 <br>
I 00016 - Monterotondo Stazione (RM) <br>
Tel + 39 06 90672836 - Fax +39 06 90672316 <br>
E-mail: <giuseppe.mattioli@ism.cnr.it></p></body></html>