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<p><font face="Times New Roman">I think you found a bug in
init_lapw. The fix seems like it should be simple though. On
line 498 in the init_lapw script in the sed command, it looks
like $fermit just needs changed to $fermits.</font></p>
<p><font face="Times New Roman">I made a patch file called
init_lapw.patch [
<a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1">https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1</a> ],
which you should be able to apply and try simply using:<br>
</font></p>
<p><font face="Times New Roman">username@computername:~/Desktop$ cd
$WIENROOT<br>
username@computername:~/WIEN2k$ wget
<a class="moz-txt-link-freetext" href="https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/init_lapw.patch">https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/init_lapw.patch</a><br>
username@computername:~/WIEN2k$ patch -b init_lapw
init_lapw.patch<br>
patching file init_lapw<br>
</font></p>
<p><font face="Times New Roman">Maybe F is the :ENE (TOTAL ENERGY)
in case.scf.</font></p>
<p><font face="Times New Roman">I tried following what a previous
user did [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10319.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10319.html</a>
] but with a quick TiC calculation using run_lapw in WIEN2k
17.1:</font></p>
<font face="Times New Roman">T = 1000 K = 0.00633 Ry</font><br>
<font face="Times New Roman">init_lapw -b -fermits 0.00633<br>
TiC.scf::ENE : ********** TOTAL ENERGY IN Ry =
-1783.95041939<br>
TiC.output2: Kb * T = 0.00633000<br>
TiC.output2: -T*Entr = -0.00054181<br>
<br>
T = 0 K = 0.0 Ry<br>
init_lapw -b -fermits 0.0<br>
TiC.scf::ENE : ********** TOTAL ENERGY IN Ry =
-1783.94928338<br>
TiC.output2: Kb * T = 0.00180000<br>
TiC.output2: -T*Entr = -0.00005329<br>
</font>
<p><font face="Times New Roman">F_1000K - F_0K = </font><font
face="Times New Roman"><font face="Times New Roman">(E - T*S) -
(E - 0) = -T*S = -1783.95041939 - (</font></font><font
face="Times New Roman"><font face="Times New Roman"><font
face="Times New Roman">-1783.94928338</font>) = -0.001136
=> -T*S = -0.001136</font></font></p>
<p><font face="Times New Roman"><font face="Times New Roman">If -T*S
divided by 2:</font></font></p>
<p><font face="Times New Roman"><font face="Times New Roman">-T*S =
</font></font><font face="Times New Roman"><font face="Times New
Roman"><font face="Times New Roman"><font face="Times New
Roman">-0.001136/2 = - 0.000568 <- This seems
reasonably close to the above -0.00054181 for T = 1000 K.</font></font></font></font></p>
<p><font face="Times New Roman"><font face="Times New Roman"><font
face="Times New Roman"><font face="Times New Roman">As I recall,
the -T*S term was doubled in WIEN2k versions after 2014 [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10319.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10319.html</a>
].<br>
</font></font></font></font></p>
<p><font face="Times New Roman"><font face="Times New Roman"><font
face="Times New Roman"><font face="Times New Roman">Though,
there may be a flaw in my above calculation.<br>
</font></font></font></font></p>
<div class="moz-cite-prefix">On 5/14/2018 5:35 PM, Sabry Moustafa
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:9daf3ee9-0326-b5a7-b26d-f4519d6951cd@buffalo.edu">
<meta http-equiv="content-type" content="text/html; charset=utf-8">
<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"
moz-do-not-send="true"><span style="color:#262626">sabrygad@buffalo.edu</span></a></span></blockquote>
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