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<p>Hi;</p>
<p>I am interested in the electronic free energy (F=E-TS) using the
finite temperature DFT using Fermi-Dirac statistics (i.e.,
Mermin's extension to 0 K DFT) -- i.e., I am not just looking for
Fermi-Dirac as a broadening/smearing technique. So,how this can be
done in WIEN2k?</p>
<p>It looks like I have to define "-fermits X" in the init_lapw
command (where X= kT, in Ry). But when I did (T=1000K in my case):</p>
<p>init_lapw -b -fermits 0.00633</p>
<p>I got "fermit: Undefined variable." at the end. This is fixed
though when defined fermit as well:<br>
</p>
<p>init_lapw -b -fermit 0.00633 -fermits 0.00633<br>
</p>
<p>So, do I have to define both?</p>
<p><br>
</p>
Also, where can I find this "free energy F". It does not seem to be
the "TOTAL ENERGY" in case.scf. Seems like I need to add this "TOTAL
ENERGY" (E) to "-T*Entr" (-TS) in case.output2 file to get F?<br>
<p><br>
</p>
<p>Thanks ;</p>
<p>Sabry</p>
<p><br>
</p>
<p class="MsoNormal" style="background:white"><span
style="font-size:12.0pt;color:#262626">:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:-:</span></p>
<p class="MsoNormal" style="background:white"><span
style="font-size:12.0pt;color:#262626;background:white">Sabry G.
Moustafa, Ph.D.<br>
Department of Chemical and Biological Engineering,</span><span
style="font-size:12.0pt;color:#262626"><br>
<span style="background:white">University at Buffalo, The State
University of New York.</span><br>
<span style="background:white">511 Furnas Hall</span><br>
<span style="background:white">Buffalo, NY 14260-4200</span><br>
<span style="background:white">716-645-1186 (office)</span><br>
<span style="background:white">716-239-8543 (cell)</span></span></p>
<span style="font-size:12.0pt;color:#262626">E-mail: <a
href="mailto:sabrygad@buffalo.edu" target="_blank"><span
style="color:#262626">sabrygad@buffalo.edu</span></a></span>
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