Yes, indeed that was a typo - I meant a K edge (n=1 , l=0). <br><br>Given my gut instinct is also to think there is a fundamental installation problem, I started from scratch. Firstly, I installed gnuplot. Upon typing 'gnuplot' in a terminal the following text comes up:
<br><br>" G N U P L O T<br> Version 4.2 patchlevel 2 <br> last modified 31 Aug 2007<br> System: Linux 2.6.20-15-generic<br><br> Copyright (C) 1986 - 1993, 1998, 2004, 2007<br> Thomas Williams, Colin Kelley and many others
<br><br> Type `help` to access the on-line reference manual.<br> The gnuplot FAQ is available from <a href="http://www.gnuplot.info/faq/">http://www.gnuplot.info/faq/</a><br><br> Send bug reports and suggestions to <
<a href="http://sourceforge.net/projects/gnuplot">http://sourceforge.net/projects/gnuplot</a>> "<br><br>Also, within the file /usr/local/lib/X11/app-defaultsGnuplot.app-defaults , the line "gnuplot*raise: off " was added:
<br><br>" ! X resources for gnuplot x11 terminal driver<br>! More information available in the gnuplot documentation<br>! From inside gnuplot, try 'help set term x11'<br><br>gnuplot*raise: off<br>! User interface settings
<br> gnuplot*exportselection: on<br> gnuplot*fastrotate: on<br> gnuplot*f<br> gnuplot*pointsize: 1 file continues etc... "<br><br>Similarly, emacs and acroread and other recommended programs were also installed.
<br><br>Upon reinstallation lapw1,2 and the mixer did not install properly, though this I can work on later, so downloaded the executables separately. Crucially, the telnes2 module did successfully compile. <br><br>Therefore, userconfig_lapw was run, with all defaults left in place.
<br><br>Again using w2web - the standard TiC example was used, an SCF cycle run, and the TELNES2 module started.<br><br>In the innesgen file - a carbon K edge was selected (n=1, l=0), with the onset as 270eV (chosen from experimental data). x lapw2 was run to calculate partial charges, and then telnes2 was run (again both within w2web). The output was
1.6u 0.0s 0:01.72 102.9% 0+0k 0+0io 0pf+0w<br><br>Upon pressing the 'plot' button the plot was not observed in the window (a minor issue, though I had fixed this before installing gnuplot - possibly to do with the gnuplot*raise: off modification).
<br><br>Anyway, upon inspection of the case.elnes file the results were still garbled. Not sure really what the problem is - have also tried the telnes2 executable directly from the download site with a similar lack of success. The results are below the signature of this email).
<br><br>Any further thoughts would be appreciated.<br><br>Thanks, Che<br><br>-- <br>-------------------------------------------------------------------<br>Che Seabourne<br>Institute for Materials Research<br>SPEME<br>University of Leeds
<br><br><br>-0.05000 0.00000E+00<br> 0.00000 0.66741E+00<br> 0.05000 0.76763E+00<br> 0.10000 0.82423E+00<br> 0.15000 0.86095E+00<br> 0.20000 0.89478E+00<br> 0.25000 0.90869E+00<br> 0.30000 0.88938E+00
<br> 0.35000 0.87847E+00<br> 0.40000 0.87586E+00<br> 0.45000 0.88028E+00<br> 0.50000 0.89074E+00<br> 0.55000 0.90623E+00<br> 0.60000 0.92576E+00<br> 0.65000 0.94833E+00<br> 0.70000 0.97713E+00
<br> 0.75000 0.10042E+01<br> 0.80000 0.10235E+01<br> 0.85000 0.10354E+01<br> 0.90000 0.10449E+01<br> 0.95000 0.10513E+01<br> 1.00000 0.10415E+01<br> 1.05000 0.10376E+01<br> 1.10000 0.10331E+01
<br> 1.15000 0.10283E+01<br> 1.20000 0.10228E+01<br> 1.25000 0.10166E+01<br> 1.30000 0.10080E+01<br> 1.35000 0.99594E+00<br> 1.40000 0.98398E+00<br> 1.45000 0.97486E+00<br> 1.50000 0.96721E+00
<br> 1.55000 0.95993E+00<br> 1.60000 0.95300E+00<br> 1.65000 0.94732E+00<br> 1.70000 0.94817E+00<br> 1.75000 0.95764E+00<br> 1.80000 0.95231E+00<br> 1.85000 0.95836E+00<br> 1.90000 0.97452E+00
<br> 1.95000 0.10074E+01<br> 2.00000 0.10512E+01<br> 2.05000 0.10987E+01<br> 2.10000 0.11623E+01<br> 2.15000 0.12735E+01<br> 2.20000 0.13484E+01<br> 2.25000 0.13979E+01<br> 2.30000 0.13958E+01
<br> 2.35000 0.13492E+01<br> 2.40000 0.12695E+01<br> 2.45000 0.11636E+01<br> 2.50000 0.10314E+01<br> 2.55000 0.92544E+00<br> 2.60000 0.12745E+01<br> 2.65000 0.79050E+00<br> 2.70000 0.93588E+00
<br> 2.75000 0.12647E+01<br> 2.80000 0.20674E+01<br> 2.85000 0.25349E+01<br> 2.90000 0.23950E+01<br> 2.95000 0.20326E+01<br> 3.00000 0.19039E+01<br> 3.05000 0.17517E+01<br> 3.10000 0.16600E+01
<br> 3.15000 0.16833E+01<br> 3.20000 0.18150E+01<br> 3.25000 0.15951E+01<br> 3.30000 0.15801E+01<br> 3.35000 0.15342E+01<br> 3.40000 0.15332E+01<br> 3.45000 0.15994E+01<br> 3.50000 0.17807E+01
<br> 3.55000 0.22990E+01<br> 3.60000 0.32956E+01<br> 3.65000 0.44536E+01<br> 3.70000 0.62244E+01<br> 3.75000 0.90287E+01<br> 3.80000 0.15857E+02<br> 3.85000 0.85670E+01<br> 3.90000 0.40392E+01
<br> 3.95000 0.20492E+01<br> 4.00000 0.13535E+01<br> 4.05000 0.13942E+01<br> 4.10000 0.15262E+01<br> 4.15000 0.15955E+01<br> 4.20000 0.11653E+01<br> 4.25000 0.11353E+01<br> 4.30000 0.11919E+01
<br> 4.35000 0.12549E+01<br> 4.40000 0.13244E+01<br> 4.45000 0.14002E+01<br> 4.50000 0.14821E+01<br> 4.55000 0.15584E+01<br> 4.60000 0.15844E+01<br> 4.65000 0.16341E+01<br> 4.70000 0.18381E+01
<br> 4.75000 0.19307E+01<br> 4.80000 0.21345E+01<br> 4.85000 0.18381E+01<br> 4.90000 0.17530E+01<br> 4.95000 0.16599E+01<br> 5.00000 0.16491E+01<br> 5.05000 0.16461E+01<br> 5.10000 0.16506E+01
<br> 5.15000 0.16596E+01<br> 5.20000 0.16693E+01<br> 5.25000 0.16786E+01<br> 5.30000 0.16783E+01<br> 5.35000 0.16949E+01<br> 5.40000 0.16081E+01<br> 5.45000 0.16122E+01<br> 5.50000 0.17243E+01
<br> 5.55000 0.17336E+01<br> 5.60000 0.17558E+01<br> 5.65000 0.17762E+01<br> 5.70000 0.18095E+01<br> 5.75000 0.18960E+01<br> 5.80000 0.19894E+01<br> 5.85000 0.19987E+01<br> 5.90000 0.19756E+01
<br> 5.95000 0.20142E+01<br> 6.00000 0.20641E+01<br> 6.05000 0.21041E+01<br> 6.10000 0.21313E+01<br> 6.15000 0.21417E+01<br> 6.20000 0.21386E+01<br> 6.25000 0.21422E+01<br> 6.30000 0.21434E+01
<br> 6.35000 0.21504E+01<br> 6.40000 0.22842E+01<br> 6.45000 0.23681E+01<br> 6.50000 0.24268E+01<br> 6.55000 0.24598E+01<br> 6.60000 0.24811E+01<br> 6.65000 0.25034E+01<br> 6.70000 0.25111E+01
<br> 6.75000 0.25191E+01<br> 6.80000 0.25342E+01<br> 6.85000 0.25444E+01<br> 6.90000 0.25377E+01<br> 6.95000 0.25328E+01<br> 7.00000 0.25366E+01<br> 7.05000 0.25484E+01<br> 7.10000 0.25690E+01
<br> 7.15000 0.25949E+01<br> 7.20000 0.26273E+01<br> 7.25000 0.26673E+01<br> 7.30000 0.27158E+01<br> 7.35000 0.27689E+01<br> 7.40000 0.28450E+01<br> 7.45000 0.29360E+01<br> 7.50000 0.30109E+01
<br> 7.55000 0.30850E+01<br> 7.60000 0.31688E+01<br> 7.65000 0.31781E+01<br> 7.70000 0.31616E+01<br> 7.75000 0.30324E+01<br> 7.80000 0.27369E+01<br> 7.85000 0.23247E+01<br> 7.90000 0.19160E+01
<br> 7.95000 0.15111E+01<br> 8.00000 0.11094E+01<br> 8.05000 0.71034E+00<br> 8.10000 0.41743E+00<br> 8.15000 0.20478E+00<br> 8.20000 0.64964E-01<br> 8.25000 0.29251E-02<br> 8.30000 0.65866E-03
<br> 8.35000 0.35346E-02<br> 8.40000 0.84243E-02<br> 8.45000 0.15032E-01<br> 8.50000 0.23058E-01<br> 8.55000 0.32204E-01<br> 8.60000 0.42167E-01<br> 8.65000 0.52643E-01<br> 8.70000 0.63325E-01
<br> 8.75000 0.73907E-01<br> 8.80000 0.84078E-01<br> 8.85000 0.93526E-01<br> 8.90000 0.10194E+00<br> 8.95000 0.10899E+00<br> 9.00000 0.11445E+00<br> 9.05000 0.11855E+00<br> 9.10000 0.12162E+00
<br> 9.15000 0.12402E+00<br> 9.20000 0.12608E+00<br> 9.25000 0.12815E+00<br> 9.30000 0.13561E+00<br> 9.35000 0.14356E+00<br> 9.40000 0.15010E+00<br> 9.45000 0.15687E+00<br> 9.50000 0.16386E+00
<br> 9.55000 0.17108E+00<br> 9.60000 0.17851E+00<br> 9.65000 0.18615E+00<br> 9.70000 0.19401E+00<br> 9.75000 0.20207E+00<br> 9.80000 0.21034E+00<br> 9.85000 0.21881E+00<br> 9.90000 0.22747E+00
<br> 9.95000 0.23634E+00<br> 10.00000 0.24539E+00<br> 10.05000 0.25463E+00<br> 10.10000 0.26406E+00<br> 10.15000 0.27367E+00<br> 10.20000 0.28374E+00<br> 10.25000 0.29475E+00<br> 10.30000 0.30673E+00
<br> 10.35000 0.31987E+00<br> 10.40000 0.33398E+00<br> 10.45000 0.34817E+00<br> 10.50000 0.36259E+00<br> 10.55000 0.37810E+00<br> 10.60000 0.39511E+00<br> 10.65000 0.41409E+00<br> 10.70000 0.43545E+00
<br> 10.75000 0.45946E+00<br> 10.80000 0.48618E+00<br> 10.85000 0.51605E+00<br> 10.90000 0.54622E+00<br> 10.95000 0.57684E+00<br> 11.00000 0.61301E+00<br> 11.05000 0.65086E+00<br> 11.10000 0.69047E+00
<br> 11.15000 0.73174E+00<br> 11.20000 0.77478E+00<br> 11.25000 0.81966E+00<br> 11.30000 0.86645E+00<br> 11.35000 0.91524E+00<br> 11.40000 0.99319E+00<br> 11.45000 0.11395E+01<br> 11.50000 0.12605E+01
<br> 11.55000 0.13169E+01<br> 11.60000 0.13187E+01<br> 11.65000 0.13190E+01<br> 11.70000 0.13313E+01<br> 11.75000 0.14403E+01<br> 11.80000 0.14617E+01<br> 11.85000 0.13979E+01<br> 11.90000 0.12851E+01
<br> 11.95000 0.12027E+01<br> 12.00000 0.11493E+01<br> 12.05000 0.11274E+01<br> 12.10000 0.11182E+01<br> 12.15000 0.11182E+01<br> 12.20000 0.11199E+01<br> 12.25000 0.11348E+01<br> 12.30000 0.11612E+01
<br> 12.35000 0.11924E+01<br> 12.40000 0.12266E+01<br> 12.45000 0.12640E+01<br> 12.50000 0.13050E+01<br> 12.55000 0.13498E+01<br> 12.60000 0.13981E+01<br> 12.65000 0.14503E+01<br> 12.70000 0.16314E+01
<br> 12.75000 0.18412E+01<br> 12.80000 0.18529E+01<br> 12.85000 0.17192E+01<br> 12.90000 0.15820E+01<br> 12.95000 0.14677E+01<br> 13.00000 0.13944E+01<br> 13.05000 0.13319E+01<br> 13.10000 0.12408E+01
<br> 13.15000 0.11278E+01<br> 13.20000 0.99146E+00<br> 13.25000 0.82799E+00<br> 13.30000 0.65084E+00<br> 13.35000 0.45987E+00<br> 13.40000 0.35624E+00<br> 13.45000 0.30708E+00<br> 13.50000 0.00000E+00
<br> 13.55000 0.00000E+00<br><br>