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<p>Well, with this info we can only have a vague guess.</p>
<p>Check the case.qtl file if it is empty or corrupted (****).</p>
<p>Check if there are any non-empty error file (use lse, if you
used userconfig).<br>
</p>
<p>Otherwise check the terminal output for any error message. It is
essential to read those messages.</p>
<p>Last guess: Your case.inennes file is wrong ...</p>
<p><br>
</p>
<div class="moz-cite-prefix">Am 15.02.2023 um 22:59 schrieb Tim
Williams via Wien:<br>
</div>
<blockquote type="cite"
cite="mid:AC2FE00B-CEC6-44AE-A96B-C3840E800B1D@monash.edu">
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Greetings,
<div class=""><br class="">
</div>
<div class="">I am using Wien2k to calculate ELNES (EELS) spectra.
I have just upgraded to 23.1 including the patch for
qtlpara_lapw (<span style="font-family: courier, "courier
new", monospace; background-color: rgb(255, 255, 255);"
class="">WIEN2k_23.1.tar from 13.2.23). </span></div>
<div class=""><font class="" face="courier, courier new,
monospace"><span style="background-color: rgb(255, 255, 255);"
class=""><br class="">
</span></font></div>
<div class=""><font class="" face="courier, courier new,
monospace"><span style="background-color: rgb(255, 255, 255);"
class="">As a sanity check I ran a 3x3x2 anatsase (TiO2)
supercell in parallel (3 cores) with and without a core
hole. Both calculations ran without errors (SCF converged in
about the same number of cycles) and the non core hole job
gave an ELNES spectrum identical to normal (one unit cell)
anatase. The core hole job ran without errors but gave a
blank ELNES (all zeros).</span></font></div>
<div class=""><font class="" face="courier, courier new,
monospace"><span style="background-color: rgb(255, 255, 255);"
class=""><br class="">
</span></font></div>
<div class=""><font class="" face="courier, courier new,
monospace"><span style="background-color: rgb(255, 255, 255);"
class="">I presume I’ve done “something” incorrectly but
unsure where. The core hole is on Ti; I have edited case.inc
and .inm appropriately. Should I be looking at the
calculation before telnes3 (initialisation, SCF) or from the
telnes point onwards (where I have essentially just used
default W2Web inputs except for selecting the Ti, Edge L2,3
200kV and edge onset 450eV. Apart from the addition of the
core hole I don’t *think* I’ve done anything differently in
the two runs.</span></font></div>
<div class=""><font class="" face="courier, courier new,
monospace"><span style="background-color: rgb(255, 255, 255);"
class=""><br class="">
</span></font></div>
<div class=""><font class="" face="courier, courier new,
monospace"><span style="background-color: rgb(255, 255, 255);"
class="">There are some differences in the files lists in
the two cases, what should I be looking for here? Missing
files, contents…?</span></font></div>
<div class=""><font class="" face="courier, courier new,
monospace"><span style="background-color: rgb(255, 255, 255);"
class=""><br class="">
</span></font></div>
<div class=""><font class="" face="courier, courier new,
monospace"><span style="background-color: rgb(255, 255, 255);"
class="">Advice appreciated. Thank you!</span></font></div>
<div class=""><font class="" face="courier, courier new,
monospace"><span style="background-color: rgb(255, 255, 255);"
class=""><br class="">
</span></font></div>
<div class=""><font class="" face="courier, courier new,
monospace"><span style="background-color: rgb(255, 255, 255);"
class=""><br class="">
</span></font>
<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;
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class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color:
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text-indent: 0px; text-transform: none; white-space:
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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;
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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;
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line-break: after-white-space;" class=""><span
class="Apple-style-span"
style="border-collapse: separate;
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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;
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line-height: normal; orphans: 2;
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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;
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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>
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class="">
</div>
<div style="word-wrap: break-word;
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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>
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<pre class="moz-signature" cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
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