<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>thank you&nbsp; dear Walid<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> Walid Hetaba &lt;walid.hetaba@tuwien.ac.at&gt;<br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users &lt;wien@zeus.theochem.tuwien.ac.at&gt; <br> <b><span style="font-weight: bold;">Sent:</span></b> Wednesday, April 24, 2013 7:34 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="yiv1045063917">
  

    
  
  <div>
    Dear Hajar,<br>
    <br>
    there are now two ways to deal with this situation:<br>
    <br>
    1) update to the actual version of WIEN2k_12.1. Then you would not
    have to deal with things like setting the ISPLIT value to 99.<br>
    <br>
    2) you have to change your struct-file (case.struct) accordingly.
    This means, you have to change the value of ISPLIT to 99 manually. I
    think, it would be enough when you do this only for the atoms of
    interest (i.e. the edge you want to calculate). But it could also be
    possible that it is necessary to change all ISPLIT values in the
    struct-file to 99.<br>
    <br>
    You can choose the method that best suits your needs.<br>
    <br>
    Best,<br>
    Walid<br>
    <br>
    <br>
    <br>
    <div class="yiv1045063917moz-cite-prefix">Am 2013-04-24 08:02, schrieb Hajar
      Nejati:<br>
    </div>
    <blockquote type="cite">
      <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 <a rel="nofollow" class="yiv1045063917moz-txt-link-rfc2396E" ymailto="mailto:gsabo@crimson.ua.edu" target="_blank" href="mailto:gsabo@crimson.ua.edu">&lt;gsabo@crimson.ua.edu&gt;</a><br>
                <b><span style="font-weight:bold;">To:</span></b> A
                Mailing list for WIEN2k users
                <a rel="nofollow" class="yiv1045063917moz-txt-link-rfc2396E" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:wien@zeus.theochem.tuwien.ac.at">&lt;wien@zeus.theochem.tuwien.ac.at&gt;</a> <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="yiv1045063917y_msg_container"><br>
              <div id="yiv1045063917">
                <div>
                  <div class="yiv1045063917moz-cite-prefix">I see the
                    same error in Wien2k 12.1, if I set the RELATIVISTIC
                    option in case.innes to 0 or 2.&nbsp; 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.&nbsp;
                    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">#yiv1045063917  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&nbsp;
                            (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 &nbsp;&nbsp; (dscs wrt what?) </font></div>
                      </div>
                    </div>
                  </blockquote>
                  &nbsp;&nbsp;&nbsp; RELATIVISTIC<br>
                  &nbsp;&nbsp;&nbsp; 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
                            &nbsp; &nbsp;&nbsp; 00000000004B7727&nbsp; &nbsp;
                            averagedangularxs&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 76 &nbsp;&nbsp;
                            averagedangularxspectrum.f </font></div>
                        <div style="margin-bottom:0in;"><font size="3">telnes3&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;

                            0000000000409812 &nbsp; &nbsp; averagedangularsp&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
                            24 &nbsp;&nbsp; averagedangularspectrum.f </font></div>
                        <div style="margin-bottom:0in;"><font size="3">telnes3
                            &nbsp; &nbsp;&nbsp; 000000000040C255&nbsp;&nbsp;&nbsp; calculateangulars &nbsp;
                            &nbsp; &nbsp; &nbsp; 30&nbsp;&nbsp;&nbsp; calculateangularspectrum.f </font></div>
                        <div style="margin-bottom:0in;"><font size="3">telnes3&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;

                            0000000000414539&nbsp;&nbsp;&nbsp;&nbsp;
                            MAIN__&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 119&nbsp;&nbsp; elnes.f </font></div>
                        <div style="margin-bottom:0in;"><font size="3">telnes3
                            &nbsp; &nbsp;&nbsp; 00000000004037DC&nbsp;&nbsp; &nbsp; Unknown&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;
                            &nbsp; &nbsp;&nbsp; Unknown&nbsp; &nbsp;&nbsp; Unknown </font></div>
                        <div style="margin-bottom:0in;"><font size="3">libc.so.6&nbsp;&nbsp;&nbsp;

                            00000036A501ECDD&nbsp; Unknown &nbsp;&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;&nbsp;
                            Unknown &nbsp; 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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    </blockquote>
    <br>
    <pre class="yiv1045063917moz-signature">-- 
Dipl.-Ing. Walid Hetaba

Vienna University of Technology
University Service Centre for Transmission Electron Microscopy
Wiedner Hauptstr. 8-10 / A-1040 Wien
T: +43 1 58801-45225
F: +43 1 58801-13899
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DVR: 0005886</pre>
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