<FONT face=CMR12~24> <div align=left>In general regular ab inito DFT studies are devoted to calculate physical quantities at T=0 K. However, there are some trick to take temperature into account that you would for more information have a look at the following suggesstions of Stefaan:</div> <div align=left><A href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-September/000771.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-September/000771.html</A><BR></div> <div align=left>If you are using the BoltzTrap code to calculate transport properties, this code calulates <FONT face=CMR12~24>the temperature-dependent transport tensors from the temperature-independent conductivity distributions and the first (partial) deraivitive of the well-known Fermi distribution function with respect to enery (keeping temperatue constant) as disscused by Georg. Madsen and David J. Singh (2005), see <A
href="http://www.chem.au.dk/~webuorg/new/groups/gm/BoltzTrap/BoltzTrap.html">http://www.chem.au.dk/~webuorg/new/groups/gm/BoltzTrap/BoltzTrap.html</A>. This means that the temperature dependence comes from the Fermi distribution function and not directly from your DFT calculations.</div></FONT></FONT> <div><BR><B><I>baolingh@umich.edu</I></B> wrote:</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Dear Wien2K users,<BR>I am interested in the effects of temperature on the electrical <BR>transport properties, such as the Seebeck coefficients and electrical <BR>conductivity. First of all, I want to know the effects on the band <BR>structure. It seems this can be done with the help of perturbation <BR>theory. But I don't know how to introduce the temperature in the <BR>calculation. Does anyone know how to do it in Wien2K without changing <BR>the initial atomic positions? Your help is gratefully
appreciated.<BR><BR>Thanks very much<BR><BR>Baoling Huang<BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR><BR><BR>Sincerely yours,<br>S. Jalali.<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Department of Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office :+98-0311-793 2430<br>Fax No. :+98-0311-793 2409<br>E-mail :s_jalali_a@yahoo.com<br>www :http://www.ui.ac.ir<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<p> 
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