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<p><font face="Times New Roman">First, using a version other than
the latest version (WIEN2k 19.1) might not be safe. You
mentioned you did the scf (lapw0, lapw1, lapw2) followed by a
parallel optic calculation. If you look at the WIEN2k updates
page [1], you can see many improvements and fixes have been made
to those packages (SRC_lapw0, SRC_lapw1, </font><font
face="Times New Roman">SRC_lapw2, opticpara_lapw, SRC_optic,
etc.).<br>
</font></p>
<p><font face="Times New Roman">In addition, it may be necessary to
patch bugs in WIEN2k 19.1 [2,3].</font></p>
<p><font face="Times New Roman">Second, I assume "</font><font
face="Times New Roman">Number of k-points: 0" is a typographical
error. <br>
</font></p>
<p><font face="Times New Roman">If "forrtl: severe (24) :
end-of-file during read, unit 5" really is from optic and not
something else, unit 5 should be case.inop. You likely should
be able check if 5 is case.inop in the optic.def file. If that
is so, we might be able to provide further advice if the
case.inop file is provided.</font></p>
<p><font face="Times New Roman">Also, it can sometimes help to have
the full traceback. For example in [4], you should see that
there is usually 5 trackback columns (Image, PC, Routine, Line,
and Source). However, I'm only seeing the Image column and rows
may be missing as well in your post below.<br>
</font></p>
<font face="Times New Roman">[1] </font><font face="Times New
Roman"><font face="Times New Roman"><a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/updates/">http://susi.theochem.tuwien.ac.at/reg_user/updates/</a></font></font><br>
<font face="Times New Roman">[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19445.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19445.html</a></font><br>
[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19229.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19229.html</a><br>
[4]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14158.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14158.html</a><br>
<br>
<div class="moz-cite-prefix">On 1/13/2020 3:34 PM, Victoria Maxwel
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAGU6Unqn2Rf=+545hkB9n3us0=GEr2=n_BU3vsV6f7vjaAtv3Q@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">Good afternoon Wien2k experts,
<div><br>
</div>
<div>I am running wien version 17 (and I tried it on version 13)
on an HP Workstation unit with Ubuntu MATE 14.04.6 LTS,
Desktop Environment 1.8.2.</div>
<div>The purpose of my calculation is to get the <b>Optical
Properties of Palladium, </b>single atom, with plots (and
later on will calculate the same with SrTiO3).</div>
<div>I am running the case, <b>StructGen:</b> Palladium scf,
FCC crystal, Lattice Parameters: a, b, c= 3.900000093495,
alpha, beta, gamma= 90. Atom 1: Pd, Z=46.000, RMT: 2.5,
Position: x, y, z=0.000.</div>
<div>R-MT*K-MAX...: 8.00 10 4 ELAP...,</div>
<div>K-VECTORS FROM UNIT: 4 -9.0 2.5 37
emin / de (emax=Ef+de) / nband,</div>
<div>Size of k-mesh: 8x8x8 ( and later on 16x16x16 and
32x32x32),</div>
<div>Initialize Calculation: I use the <b>Individual Mode
(phase 16),</b> I select all individual options e.g. x nn,
view outputnn, x sgroup, x symmetry, ..., instgen_lapw, x
lstart, ..., In "prepare input file": I use Number of
k-points: 0, Shift k-mesh: No, Number of k-points: 8x8x8 (as
mentioned above).</div>
<div>Spin polarized: No.</div>
<div>Then I continue with scf run, then save it under
Pd_RKM7_1000k_exp-vol.</div>
<div>For Optic calculations, under Tasks: I run all Required
Steps e.g.: x lapw2-fermi -p, ...</div>
<div>The Error that I get: Once I hit <b>x optic -p</b>, I get
an error as follows:</div>
<div>[1] 7461</div>
<div>forrtl: severe (24) : end-of-file during read, unit 5, file
/proc/7463/fd/0</div>
<div>Image ...</div>
<div>libifcore.so.5 ...</div>
<div>This gets repeated a few times, and at the very end I get: </div>
<div>OPTIC crashed!</div>
<div>error: command /home/z403/wien2k_17/opticpara optic.def
failed</div>
<div>The "edit pd.outputjoint" gives System Error, and is a
blank page.</div>
<div>Also, no plot is produced (for obvious reasons).</div>
<div><br>
</div>
<div>I have also tried running this from scratch on different
desktops with Ubuntu 14.04.5 but got the same error in OPTIC
calculation :(</div>
<div><br>
</div>
<div>I'm a beginner at WIEN2K and I would love to know your
input/advise on this.</div>
<div>Please forgive any lack of information provided above.
Please do not hesitate to let me know of your questions.</div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:CAGU6Unqn2Rf=+545hkB9n3us0=GEr2=n_BU3vsV6f7vjaAtv3Q@mail.gmail.com"></blockquote>
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