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<div class="moz-cite-prefix">Caused by a bug in
SRC_broadening/broadening.f?<br>
<br>
The read statement on line 163 has status (a CHARACTER *11), but
previous WIEN2k 14.2 had modus (a CHARACTER *4).<br>
<br>
On line 164, there is:<br>
<br>
if
(modus(1:1).eq.'#'.or.modus(2:2).eq.'#'.or.modus.eq.' ')
then<br>
<br>
The WIEN2k update page [
<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> ] says:<br>
<br>
SRC_broadening: broadening.f (better recognition of comment lines<br>
<br>
My guess is that the number of characters the input file could
handle was increased from 4 to 11 characters, but the check for
the header counter wasn't changed to:<br>
<br>
if
(status(1:1).eq.'#'.or.status(2:2).eq.'#'.or.status.eq.' ')
then<br>
<br>
Thus, the '0 lines' for the number of header lines in your
output, which is likely not the case when you check
STO-test.elnes.<br>
<br>
On 1/5/2017 1:23 AM, Atsushi Yamaguchi wrote:<br>
</div>
<blockquote
cite="mid:000d01d2672c$fe6130d0$fb239270$@eels.kuicr.kyoto-u.ac.jp"
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<div class="WordSection1">
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">Dear
WIEN2k users,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">An
error occurs in x broadening of TELNES3 in WIEN2k_16.1.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">The
details of the error are as follows.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">
0 lines 1014 lines<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">forrtl:
severe (59): list-directed I/O syntax error, unit 47, file
/net/h86/WIEN2k/STO-test/STO-test.elnes<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">Image
PC Routine Line
Source <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">broadening
000000000042A94A Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">broadening
0000000000428547 Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">broadening
0000000000404B9B MAIN__ 201
broadening.f<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">broadening
0000000000403156 Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">libc.so.6
000000321B41ED1D Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">broadening
0000000000403059 Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">0.000u
0.012s 0:00.01 100.0% 0+0k 0+16io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">error:
command /net/h86/home/wien16/WIEN/broadening
broadening.def failed<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">The
case.inb file is as follows.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">O-K
edge of STO<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">ELNES
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">1
1 0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">0.0
1.0 0.0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">0.1558639190
0.1558639190<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">1
0.0000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">0.1
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">dummy<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">0.00<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">0.000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">0.0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">Note
that x telnes3 is executed successfully, and the ELNES
spectrum of unbroaded appears in the plot.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">What
causes an error?<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">Thank
you.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt" lang="EN-US">A.
Yamaguchi</span></p>
</div>
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