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<div class="moz-cite-prefix">Correction:<br>
<br>
It's line 309 in $WIENROOT/SRC_telnes3/modules.F when there is no
RELATIVISTIC in case.innes.<br>
The line 239 in readinnes.f is used as a safeguard in case an
invalid number is entered after RELATIVISTIC in case.innes.<br>
<br>
On 4/22/2013 2:47 PM, Gavin Abo wrote:<br>
</div>
<blockquote cite="mid:5175A1CF.8050607@crimson.ua.edu" type="cite">
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
<div class="moz-cite-prefix">I see the same error in Wien2k 12.1,
if I set the RELATIVISTIC option in case.innes to 0 or 2. It
seems to work fine when it is set to 1.<br>
<br>
The 12.1 userguide says that the default value when RELATIVISTIC
is 'not' given in case.innes is 1. However, in
$WIENROOT/SRC_telnes3/readinnes.f, it seems that it might be set
to a default of 2 on line 239 with<br>
<br>
relatype=2<br>
<br>
You could try adding the two lines to your case.innes file as
shown in your email below.<br>
<br>
On 4/22/2013 3:46 AM, Hajar Nejati wrote:<br>
</div>
<blockquote
cite="mid:1366623970.10152.YahooMailNeo@web160702.mail.bf1.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff; font-family:times
new roman, new york, times, serif;font-size:14pt">
<div>
<style type="text/css">p { margin-bottom: 0.08in; }</style>
<div style="margin-bottom: 0in;"><font size="3">Dear
Dr.Blaha and wien2k users</font></div>
<div style="margin-bottom: 0in;"><font size="3">I am
calculating the ELNES spectrum with TELNES3 program in
wien11 for graphane structure</font><font size="3"> (K C
edge) .</font></div>
<div style="margin-bottom: 0in;"><font size="3">The
case.innes file is:</font></div>
<div style="margin-bottom: 0in;"><font size="3"><br>
</font> </div>
<div style="margin-bottom: 0in;"><font size="3">Graphane C K
edge of first atom. </font></div>
<div style="margin-bottom: 0in;"><font size="3">1 (atom) </font></div>
<div style="margin-bottom: 0in;"><font size="3">1, 0 (n, l
core) </font></div>
<div style="margin-bottom: 0in;"><font size="3">285 (E-Loss
of 1st edge in eV) </font></div>
<div style="margin-bottom: 0in;"><font size="3">300 (energy
of the incident electrons in keV) </font></div>
<div style="margin-bottom: 0in;"><font size="3">0.0 45.0
0.05 (minimum energy, energy step, maximum energy) </font></div>
<div style="margin-bottom: 0in;"><font size="3">3.06 1.87
(collection semiangle, convergence semiangle, both in
mrad) </font></div>
<div style="margin-bottom: 0in;"><font size="3">5 2 (NR, NT,
defining the integration mesh in the detector plane) </font></div>
<div style="margin-bottom: 0in;"><font size="3">0.5
(spectrometer broadening in eV) </font></div>
<div style="margin-bottom: 0in;"><font size="3">MODUS</font><font
size="3"><br>
</font></div>
<div style="margin-bottom: 0in; color: rgb(0, 0, 0);
font-size: 16px; font-family: times new roman,new
york,times,serif; background-color: transparent;
font-style: normal;"><font size="3">angle (dscs wrt
what?) </font></div>
</div>
</div>
</blockquote>
RELATIVISTIC<br>
1<br>
<blockquote
cite="mid:1366623970.10152.YahooMailNeo@web160702.mail.bf1.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff; font-family:times
new roman, new york, times, serif;font-size:14pt">
<div>
<div style="margin-bottom: 0in;"><font size="3">END</font></div>
<div style="margin-bottom: 0in;"><font size="3"><br>
</font> </div>
<div style="margin-bottom: 0in;"><font size="3">I have no
problem when using “energy” for MODUS keyword, but when
using “angle” for MODUS keyword in case.innes, this
error appears:</font></div>
<div style="margin-bottom: 0in;"><font size="3"><br>
</font> </div>
<div style="margin-bottom: 0in;"><font size="3">forrtl:
severe (174): SIGSEGV, segmentation fault occurred </font></div>
<div style="margin-bottom: 0in;"><font size="3">Image PC
Routine Line Source </font></div>
<div style="margin-bottom: 0in;"><font size="3">telnes3
00000000004B7727 averagedangularxs 76
averagedangularxspectrum.f </font></div>
<div style="margin-bottom: 0in;"><font size="3">telnes3
0000000000409812 averagedangularsp 24
averagedangularspectrum.f </font></div>
<div style="margin-bottom: 0in;"><font size="3">telnes3
000000000040C255 calculateangulars 30
calculateangularspectrum.f </font></div>
<div style="margin-bottom: 0in;"><font size="3">telnes3
0000000000414539 MAIN__ 119
elnes.f </font></div>
<div style="margin-bottom: 0in;"><font size="3">telnes3
00000000004037DC Unknown Unknown
Unknown </font></div>
<div style="margin-bottom: 0in;"><font size="3">libc.so.6
00000036A501ECDD Unknown Unknown
Unknown </font></div>
<div style="margin-bottom: 0in;"><font size="3">telnes3
00000000004036D9 Unknown Unknown Unknown </font></div>
<div style="margin-bottom: 0in;"><font size="3">0.214u
0.051s 0:01.98 13.1% 0+0k 1600+296io 0pf+0w </font></div>
<div style="margin-bottom: 0in;"><font size="3">error:
command /softs/wien11/telnes3 telnes3.def failed </font></div>
<div style="margin-bottom: 0in;"><font size="3"><br>
</font> </div>
<div style="margin-bottom: 0in;"><font size="3">what should
I do to get “intensity versus angle” spectrum?</font></div>
<div style="margin-bottom: 0in;"><font size="3">thanks</font></div>
</div>
</div>
</blockquote>
<br>
</blockquote>
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