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<p>Ups. <br>
</p>
<p>I'm sorry, for some unknown reasons the qtlpara_lapw script from
version 19 slipped into the WIEN2k_23 distribution, which had 2
bugs already fixed in WIEN2k_21.</p>
<p>The correct qtlpara_lapw is attached and the corrected
version is also in the download area (WIEN2k_23.1.tar from
13.2.23). <br>
</p>
Copy it into your WIENROOT directory.<br>
<p>Regards</p>
<p>Peter Blaha<br>
</p>
<div class="moz-cite-prefix">Am 13.02.2023 um 01:01 schrieb Tim
Williams via Wien:<br>
</div>
<blockquote type="cite"
cite="mid:DAC9A880-70A1-4F3A-90BF-F3E9108D4D81@monash.edu">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
Hi,
<div class=""><br class="">
</div>
<div class="">I have upgraded to 23.1 and encountered an error
running qtl</div>
<div class=""><br class="">
</div>
<div class="">
<div class=""><i class="">running LAPW2 in parallel mode</i></div>
<div class=""><i class="">STOP LAPW2 - FERMI; weights written</i></div>
<div class=""><i class="">FERMI only</i></div>
<div class=""><i class="">0.229u 0.063s 0:00.13 215.3%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k
0+1312io 0pf+0w</i></div>
<div class=""><i class="">running QTL in parallel mode</i></div>
<div class=""><i class="">calculating QTL's from parallel
vectors</i></div>
<div class=""><b class=""><i class="">so: Undefined variable.</i></b></div>
<div class=""><i class="">0.015u 0.005s 0:00.01 100.0%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k
0+24io 0pf+0w</i></div>
<div class=""><i class="">error: command
/home/mcem-admin/wien2k/qtlpara qtl.def failed</i></div>
</div>
<div class=""><br class="">
</div>
<div class="">The SCF ran to convergence (parallel, 6 cores on one
Intel machine).</div>
<div class=""><br class="">
</div>
<div class="">The error somewhat resembles those previously
present in x_lapw fixed with the Github patches. “so” is defined
in x_lapw (<b class="">set so</b>).</div>
<div class=""><br class="">
</div>
<div class="">Happy to provide more details but is anyone aware of
any need for a patch in 23.1?</div>
<div class=""><br class="">
</div>
<div class="">Many thanks,</div>
<div class=""><br class="">
</div>
<div class="">Tim.</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
<div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color:
rgb(0, 0, 0); letter-spacing: normal; text-align: start;
text-indent: 0px; text-transform: none; white-space: normal;
word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; word-wrap: break-word;
-webkit-nbsp-mode: space; line-break: after-white-space;"
class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color:
rgb(0, 0, 0); letter-spacing: normal; text-align: start;
text-indent: 0px; text-transform: none; white-space:
normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;
text-decoration: none; word-wrap: break-word;
-webkit-nbsp-mode: space; line-break: after-white-space;"
class="">
<div style="text-align: start; text-indent: 0px;
word-wrap: break-word; -webkit-nbsp-mode: space;
line-break: after-white-space;" class="">
<div style="text-align: start; text-indent: 0px;
word-wrap: break-word; -webkit-nbsp-mode: space;
line-break: after-white-space;" class="">
<div style="text-align: start; text-indent: 0px;
word-wrap: break-word; -webkit-nbsp-mode: space;
line-break: after-white-space;" class="">
<div style="text-align: start; text-indent: 0px;
word-wrap: break-word; -webkit-nbsp-mode: space;
line-break: after-white-space;" class="">
<div style="text-align: start; text-indent: 0px;
word-wrap: break-word; -webkit-nbsp-mode: space;
line-break: after-white-space;" class=""><span
class="Apple-style-span"
style="border-collapse: separate;
font-variant-ligatures: normal;
font-variant-east-asian: normal;
font-variant-position: normal; line-height:
normal; border-spacing: 0px;">
<div style="word-wrap: break-word;
-webkit-nbsp-mode: space; line-break:
after-white-space;" class=""><span
class="Apple-style-span"
style="border-collapse: separate;
font-variant-ligatures: normal;
font-variant-east-asian: normal;
font-variant-position: normal;
line-height: normal; orphans: 2;
text-align: -webkit-auto; text-indent:
0px; widows: 2; border-spacing: 0px;">
<div style="color: rgb(0, 0, 0);
font-family: Courier; font-style:
normal; font-variant-caps: normal;
font-weight: normal; letter-spacing:
normal; text-transform: none;
white-space: normal; word-spacing: 0px;
-webkit-text-decorations-in-effect:
none; -webkit-text-stroke-width: 0px;
word-wrap: break-word;
-webkit-nbsp-mode: space; line-break:
after-white-space;" class="">--- <br
class="">
Dr. Tim Williams <br
class="">
Transmission Electron Microscope Manager<br
class="">
<br class="">
Monash Centre for Electron Microscopy
(MCEM)<br class="">
Monash University <br class="">
Room 103, 10 Innovation Walk, Clayton
Campus<br class="">
Wellington Road<br class="">
Clayton VIC 3800<br class="">
Australia<br class="">
T: +61 (0) 3 9902 0721
<br class="">
M: +61 (0) 401 853 850<br class="">
e: <a
href="mailto:timothy.williams@monash.edu"
class="moz-txt-link-freetext"
moz-do-not-send="true">timothy.williams@monash.edu</a></div>
<div style="color: rgb(0, 0, 0);
font-family: Courier; font-style:
normal; font-variant-caps: normal;
font-weight: normal; letter-spacing:
normal; text-transform: none;
white-space: normal; word-spacing: 0px;
-webkit-text-decorations-in-effect:
none; -webkit-text-stroke-width: 0px;
word-wrap: break-word;
-webkit-nbsp-mode: space; line-break:
after-white-space;" class=""><br
class="">
</div>
<div style="word-wrap: break-word;
-webkit-nbsp-mode: space; line-break:
after-white-space;" class="">CRICOS
Provider: Monash University<br class="">
00008C/01857J<br class="">
<br class="">
We acknowledge and pay respects to the
Elders<br class="">
and Traditional Owners of the land
on which our<br class="">
four Australian campuses stand.</div>
</span></div>
</span></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br class="">
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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</blockquote>
<pre class="moz-signature" cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
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