<div dir="ltr"><font size="4"><b>Although is sounds very reasonball, I tried with another browser (Chrome) and still have that problem!!!</b></font><div><font size="4"><b>I didn't a real full answer, this is from the manual:</b></font></div>
<div><p class="MsoNormal" style="margin-bottom:0.0001pt;direction:ltr">
<font size="4"><b><span style="font-family:URWPalladioL-Bold">case.qtl </span><span style="font-family:URWPalladioL-Roma">Contains eigenvalues and corresponding partial charges
(bandwise) in a form suitable for </span><span style="font-family:NimbusMonL-Bold">tetra </span><span style="font-family:URWPalladioL-Roma">and band structure plots with “band character”. The
decomposition of these charges </span><span style="font-family:URWPalladioL-Roma;line-height:115%">is controlled by </span>ISPLIT<span style="font-family:URWPalladioL-Roma;line-height:115%"> in case.</span>struct<span style="font-family:URWPalladioL-Roma;line-height:115%">.</span></b></font></p>
<p class="MsoNormal" style="direction:ltr"><font size="4"><b> </b></font></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;direction:ltr"><font size="4"><b><span style="font-family:URWPalladioL-Roma">isplit this is just
an output-option and is used to specify the decomposition of the </span><span style="font-family:URWPalladioL-Roma">lm-like charges into
irreducible representations, useful for interpretation in</span></b></font></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;direction:ltr"><font size="4"><b><span style="font-family:URWPalladioL-Roma">case.qtl). This
parameter is automatically set by </span><span style="font-family:NimbusMonL-Bold">symmetry</span><span style="font-family:URWPalladioL-Roma">:</span></b></font></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;direction:ltr"><span style="font-family:URWPalladioL-Roma"><font size="4"><b>0 no split of l-like
charge</b></font></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;direction:ltr"><span style="font-family:URWPalladioL-Roma"><font size="4"><b>1 p-z, (p-x, p-y)
e.g.:hcp</b></font></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;direction:ltr"><span style="font-family:URWPalladioL-Roma"><font size="4"><b>2 e-g, t-2g of
d-electrons e.g.:cubic</b></font></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;direction:ltr"><span style="font-family:URWPalladioL-Roma"><font size="4"><b>3 d-z2,
(d-xy,d-x2y2), (d-xz,dyz) e.g.:hcp</b></font></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;direction:ltr"><span style="font-family:URWPalladioL-Roma"><font size="4"><b>4 combining option 1
and 3 e.g.:hcp</b></font></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;direction:ltr"><span style="font-family:URWPalladioL-Roma"><font size="4"><b>5 all d symmetries
separate</b></font></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;direction:ltr"><span style="font-family:URWPalladioL-Roma"><font size="4"><b>6 all p symmetries
separate</b></font></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;direction:ltr"><span style="font-family:URWPalladioL-Roma"><font size="4"><b>8 combining option 5
and 6</b></font></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;direction:ltr"><span style="font-family:URWPalladioL-Roma"><font size="4"><b>-2 d-z2, d-x2y2,
d-xy, (d-xz,d-yz)</b></font></span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;direction:ltr"><font size="4"><b><span style="font-family:URWPalladioL-Roma">88 split </span><span style="font-family:CMMI9">lm </span><span style="font-family:URWPalladioL-Roma">like
charges (for </span><span style="font-family:NimbusMonL-Bold">telnes</span><span style="font-family:URWPalladioL-Roma">)</span></b></font></p>
<p class="MsoNormal" style="direction:ltr"><font size="4"><b><span style="line-height:115%;font-family:URWPalladioL-Roma">99 calculate cross-terms (for </span><span style="line-height:115%;font-family:NimbusMonL-Bold">telnes</span><span style="line-height:115%;font-family:URWPalladioL-Roma">)</span></b></font></p>
<div><font size="4"><b><br></b></font></div><div><font size="4"><b>Which isplit do I use?</b></font></div><div><font size="4"><b>Thanks</b></font></div><br><div class="gmail_quote">2012/8/13 Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Maybe you need to apply the patch to Wien2k 10.1:<br>
<a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016673.html" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/pipermail/wien/2012-<u></u>April/016673.html</a><div><div>
<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
Am 12.08.2012 21:16, schrieb Viktor Zano:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Wien2k users<br>
I'm using Wien2k_10.1.<br>
I trying to re-calculate DOS for a structure and it seems that the "configure *.int" button doesn't work, meaning that I can't have a command line to choose the right<br>
DOS-cases (orbitals). In fact I got a message "configure_int needs input".<br>
I tried to recalculate DOS of other structures and of a simple structure (TiC) and got the same note.<br>
Of course I can edit it manually (which works fine), but I do not know all the codes (for example "1" "1" stand for "1st atom" " S orbital"). Where can I get a full list<br>
of the orbitals (I mainly look for different f orbitals in cubic system).<br>
How can I fix that "configure *.int" button ?<br>
Thanks<br>
<br>
<br>
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</blockquote>
<br>
</blockquote>
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