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<p>If I remember correctly: x lapw2 -qtl gives only the diagonal
qtls and thus telnes WITHOUT orientation dependency.</p>
<p>x qtl -telnes gives also cross-terms for orientation dependent
ELNES.</p>
<p><br>
</p>
<p>PS: Yes, x qtl -tenes overwrites a previous case.qtl file from x
lapw2 -qtl</p>
<p>I'm not sure, but maybe you need the weight files and the actual
EF, which are produced in the lapw2 step (and you don't have them
in your directory from a previous lapw2 step.... ?<br>
</p>
<div class="moz-cite-prefix">Am 11.11.2020 um 20:38 schrieb Gavin
Abo:<br>
</div>
<blockquote type="cite"
cite="mid:67fca168-0855-298f-9b3b-03df07cd488f@crimson.ua.edu">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<p>From looking at the post at<br>
</p>
<p><a class="moz-txt-link-freetext"
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20597.html"
moz-do-not-send="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20597.html</a><br>
</p>
<div class="moz-cite-prefix">it looks like the steps are:</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">
<div>run_lapw</div>
<div>x qtl -telnes (or x lapw2 -qtl)<br>
</div>
<div>x telnes3</div>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">According to section "8.24.3
Practical considerations" in the WIEN2k 19.1/19.2 usersguide on
page 201 [ <a class="moz-txt-link-freetext"
href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf"
moz-do-not-send="true">http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a>
], qtl creates a case.qtl file:</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix"><i>create the case.qtl file using x
qtl -telnes</i><br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">The "x lapw2 -qtl" could also be used
instead to create a case.qtl according to:<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix"><a class="moz-txt-link-freetext"
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19805.html"
moz-do-not-send="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19805.html</a></div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">One of the differences between the
two qtl commands is that "x qtl" has case.inq:<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">
<div class="moz-cite-prefix"><a class="moz-txt-link-freetext"
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03631.html"
moz-do-not-send="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03631.html</a><br>
</div>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">The "x lapw2 -qtl" is probably
unnecessary as case.qtl would be overwritten by "x qtl -telnes"
in your steps:<br>
<div class="moz-cite-prefix"><br>
</div>
</div>
<div class="moz-cite-prefix">
<div><font color="#0000ff">x lapw2 -qtl</font></div>
<div><font color="#0000ff">x qtl -telnes</font></div>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">You may want to read the following
post about the state of WIEN2k <font color="#ff0000">14.2</font>
that are using:<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix"><a class="moz-txt-link-freetext"
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20514.html"
moz-do-not-send="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20514.html</a></div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">
<div class="moz-cite-prefix">Program command: run_lapw ->
Package: SRC_lapw0, SRC_lapw1, SRC_lapw2</div>
<div class="moz-cite-prefix">Program command: x qtl -telnes
-> Package: SRC_qtl<br>
Program command: x telnes3 -> Package: SRC_telnes3</div>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Using the above cross referencing
between WIEN2k commands and packages, you might also want to
check the WIEN2k update page:<br>
</div>
<p><a class="moz-txt-link-freetext"
href="http://susi.theochem.tuwien.ac.at/reg_user/updates/"
moz-do-not-send="true">http://susi.theochem.tuwien.ac.at/reg_user/updates/</a><br>
</p>
<p>If you see any of these packages updated in the list in a later
version (16.1 ... 19.2 ....), it can indicate a bug existed in
previous version (e.g. 14.2).</p>
<p>Not sure, but maybe what you are describing is related to this
post:<br>
</p>
<p><a class="moz-txt-link-freetext"
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15953.html"
moz-do-not-send="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15953.html</a><br>
</p>
<p>Hopefully the above can help.</p>
<p>In addition, if of interest, I have posted my patch file
qtlpara_lapw.patch that only works for WIEN2k 19.2 at<br>
</p>
<p><a class="moz-txt-link-freetext"
href="https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2"
moz-do-not-send="true">https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2</a></p>
<p>It has Prof. Blaha's fix that he provide at<br>
</p>
<p><a class="moz-txt-link-freetext"
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20660.html"
moz-do-not-send="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20660.html</a></p>
<p>The patch also has a fix for resolving the "<font
color="#ff8000">single: label not found</font>" error.</p>
<p>A test case showing that the "<font color="#ff8000">single:
label not found</font>" was resolved is given below:<br>
</p>
<p>diamond.struct at:
<a class="moz-txt-link-freetext"
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20645.html"
moz-do-not-send="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20645.html</a><br>
</p>
<div class="moz-cite-prefix">username@computername:~/wiendata/diamond$
ls<br>
diamond.struct<br>
username@computername:~/wiendata/diamond$ init_lapw -b<br>
...<br>
username@computername:~/wiendata/diamond$ cat .machines<br>
cat: .machines: No such file or directory<br>
username@computername:~/wiendata/diamond$ run_lapw<br>
...<br>
in cycle 11 ETEST: .0001457550000000 CTEST: .0033029<br>
hup: Command not found.<br>
STOP LAPW0 END<br>
STOP LAPW1 END<br>
STOP LAPW2 END<br>
STOP CORE END<br>
STOP MIXER END<br>
ec cc and fc_conv 1 1 1<br>
<br>
> stop<br>
username@computername:~/wiendata/diamond$ cp
$WIENROOT/SRC_templates/case.innes diamond.innes<br>
username@computername:~/wiendata/diamond$ x qtl -p -telnes<br>
<font color="#ff8000">single: label not found.</font><br>
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w<br>
error: command /home/username/WIEN2k/qtlpara qtl.def failed<br>
username@computername:~/wiendata/diamond$ cd $WIENROOT<br>
username@computername:~/WIEN2k$ wget
<a class="moz-txt-link-freetext"
href="https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/19.2/qtlpara_lapw.patch"
moz-do-not-send="true">https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/19.2/qtlpara_lapw.patch</a><br>
...<br>
2020-11-11 11:25:44 (2.52 MB/s) - ‘qtlpara_lapw.patch’ saved
[129/129]<br>
<br>
username@computername:~/WIEN2k$ patch -b qtlpara_lapw
qtlpara_lapw.patch <br>
patching file qtlpara_lapw<br>
username@computername:~/WIEN2k$ cd ~/wiendata/diamond/<br>
username@computername:~/wiendata/diamond$ x qtl -p -telnes<br>
running qtl in single mode<br>
STOP QTL END<br>
6.6u 0.0s 0:06.85 98.5% 0+0k 952+8056io 4pf+0w<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 11/8/2020 5:34 PM, yunxx133
University of Minnesota wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAB+PEWO+Fb+qM_OyBsAmai9UuBP9Vmh5n6PdXOPM9yPgcNgqGA@mail.gmail.com">
<meta http-equiv="content-type" content="text/html;
charset=UTF-8">
<div dir="ltr">Dear Wien2k users,
<div><br>
</div>
<div>I have a question regarding the procedure to calculate
EELS core-loss edges (TELNES3).</div>
<div>In the Wien2k manual, the procedure described is:</div>
<div>run_lapw</div>
<div>x lapw1</div>
<div>x qtl -telnes</div>
<div>x telnes3</div>
<div><br>
</div>
<div>However, I've found that some users add 'x lapw2 -qtl'
like the procedure for XSPEC.<br>
</div>
<div>run_lapw</div>
<div>x lapw1</div>
<div><font color="#0000ff">x lapw2 -qtl</font></div>
<div><font color="#0000ff">x qtl -telnes</font></div>
<div>x telnes3</div>
<div><br>
</div>
<div>I observed that without the 'lapw2 -qtl', in the
simulation, the onset of an edge is always at 0 eV not
taking into account a proper/real onset of a spectrum. </div>
<div>For example, let's say an edge presumably starting at 535
eV is simulated. If I enter the onset energy of 530 eV in
.innes, the resulting .elnes file should have a spectrum
starting from 5 eV (onset at 5 eV = 535 eV).</div>
<div>However, the result shows the onset at 0 eV regardless of
the onset energy set in .innew.</div>
<div>On the other hand, if I include lapw2 -qtl, the onset
energy in the resulting data shifts as expected, i.e.
starting at 5 eV.</div>
<div><br>
</div>
<div>Thus, I came to the conclusion that the simulation
including 'x lapw2 -qtl' can correctly simulate the edges as
opposed to the manual. <br>
</div>
<div>Could anyone confirm whether this sounds right? or could
anyone point out what I am missing here?</div>
<div>For your information, the version that I used for this
was wien2k <font color="#ff0000">14.2</font>.</div>
<div><br>
</div>
<div>Thank you for reading and I will wait to hear any insight
from experts! </div>
<div><br>
</div>
<div>Best,
<div dir="ltr" class="gmail_signature"
data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div><strong></strong></div>
</div>
</div>
</div>
</div>
</div>
<div>H. Yun</div>
</div>
</blockquote>
<br>
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<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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