<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt">I set "RELATIVISTIC" key to 1 in case.innes (and "MODUS" key to angle), but this error eppears:<br><br>isplit needs to be 99 - see error file<br><br>that telnes3.error is:<br>Orientation resolved calculation selected and DOS has to be calculated, but ISPLIT is not 99<br><br>what is its means?<br><div><span><br></span></div><div><br></div> <div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"> <div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"> <div dir="ltr"> <hr size="1"> <font face="Arial" size="2"> <b><span style="font-weight: bold;">From:</span></b> Gavin Abo <gsabo@crimson.ua.edu><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight:
bold;">Sent:</span></b> Tuesday, April 23, 2013 1:17 AM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] ELNES (intensity versus angle)<br> </font> </div> <div class="y_msg_container"><br>
<div id="yiv132707289">
<div>
<div class="yiv132707289moz-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 type="cite">
<div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: times new roman,new york,times,serif; font-size: 14pt;">
<div>
<style type="text/css">#yiv132707289 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 type="cite">
<div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); 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>
</div>
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