[Wien] Wien installation and TELNES module
Jorissen Kevin
kevin.jorissen at ua.ac.be
Tue Oct 23 00:12:17 CEST 2007
Hi,
does the Density of States (tetra program) come out correctly? If not, your installation problem may be in a different program (eg., lapw2).
If the DOS is correct but the ELNES isn't, please send me your calculation ( case.tar.gz) and I'll have a look at it - possibly with a few days delay, as I'm travelling.
I'm afraid I can't be of any help with w2web or gnuplot issues.
Thanks,
Kevin.
Kevin Jorissen
University of Washington
Dept. of Physics
Box 351560
Seattle, WA-98195-1560
U.S.A.
phone +1 206 543 3904
fax +1 206 685 0635
e-mail kevin.jorissen at ua.ac.be
web page http://fraangelico.phys.washington.edu/~jorissen
________________________________
From: wien-bounces at zeus.theochem.tuwien.ac.at on behalf of Che Seabourne
Sent: Mon 10/22/2007 15:05
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] Wien installation and TELNES module
Yes, indeed that was a typo - I meant a K edge (n=1 , l=0).
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:
" G N U P L O T
Version 4.2 patchlevel 2
last modified 31 Aug 2007
System: Linux 2.6.20-15-generic
Copyright (C) 1986 - 1993, 1998, 2004, 2007
Thomas Williams, Colin Kelley and many others
Type `help` to access the on-line reference manual.
The gnuplot FAQ is available from http://www.gnuplot.info/faq/
Send bug reports and suggestions to < http://sourceforge.net/projects/gnuplot> "
Also, within the file /usr/local/lib/X11/app-defaultsGnuplot.app-defaults , the line "gnuplot*raise: off " was added:
" ! X resources for gnuplot x11 terminal driver
! More information available in the gnuplot documentation
! From inside gnuplot, try 'help set term x11'
gnuplot*raise: off
! User interface settings
gnuplot*exportselection: on
gnuplot*fastrotate: on
gnuplot*f
gnuplot*pointsize: 1 file continues etc... "
Similarly, emacs and acroread and other recommended programs were also installed.
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.
Therefore, userconfig_lapw was run, with all defaults left in place.
Again using w2web - the standard TiC example was used, an SCF cycle run, and the TELNES2 module started.
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
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).
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).
Any further thoughts would be appreciated.
Thanks, Che
--
-------------------------------------------------------------------
Che Seabourne
Institute for Materials Research
SPEME
University of Leeds
-0.05000 0.00000E+00
0.00000 0.66741E+00
0.05000 0.76763E+00
0.10000 0.82423E+00
0.15000 0.86095E+00
0.20000 0.89478E+00
0.25000 0.90869E+00
0.30000 0.88938E+00
0.35000 0.87847E+00
0.40000 0.87586E+00
0.45000 0.88028E+00
0.50000 0.89074E+00
0.55000 0.90623E+00
0.60000 0.92576E+00
0.65000 0.94833E+00
0.70000 0.97713E+00
0.75000 0.10042E+01
0.80000 0.10235E+01
0.85000 0.10354E+01
0.90000 0.10449E+01
0.95000 0.10513E+01
1.00000 0.10415E+01
1.05000 0.10376E+01
1.10000 0.10331E+01
1.15000 0.10283E+01
1.20000 0.10228E+01
1.25000 0.10166E+01
1.30000 0.10080E+01
1.35000 0.99594E+00
1.40000 0.98398E+00
1.45000 0.97486E+00
1.50000 0.96721E+00
1.55000 0.95993E+00
1.60000 0.95300E+00
1.65000 0.94732E+00
1.70000 0.94817E+00
1.75000 0.95764E+00
1.80000 0.95231E+00
1.85000 0.95836E+00
1.90000 0.97452E+00
1.95000 0.10074E+01
2.00000 0.10512E+01
2.05000 0.10987E+01
2.10000 0.11623E+01
2.15000 0.12735E+01
2.20000 0.13484E+01
2.25000 0.13979E+01
2.30000 0.13958E+01
2.35000 0.13492E+01
2.40000 0.12695E+01
2.45000 0.11636E+01
2.50000 0.10314E+01
2.55000 0.92544E+00
2.60000 0.12745E+01
2.65000 0.79050E+00
2.70000 0.93588E+00
2.75000 0.12647E+01
2.80000 0.20674E+01
2.85000 0.25349E+01
2.90000 0.23950E+01
2.95000 0.20326E+01
3.00000 0.19039E+01
3.05000 0.17517E+01
3.10000 0.16600E+01
3.15000 0.16833E+01
3.20000 0.18150E+01
3.25000 0.15951E+01
3.30000 0.15801E+01
3.35000 0.15342E+01
3.40000 0.15332E+01
3.45000 0.15994E+01
3.50000 0.17807E+01
3.55000 0.22990E+01
3.60000 0.32956E+01
3.65000 0.44536E+01
3.70000 0.62244E+01
3.75000 0.90287E+01
3.80000 0.15857E+02
3.85000 0.85670E+01
3.90000 0.40392E+01
3.95000 0.20492E+01
4.00000 0.13535E+01
4.05000 0.13942E+01
4.10000 0.15262E+01
4.15000 0.15955E+01
4.20000 0.11653E+01
4.25000 0.11353E+01
4.30000 0.11919E+01
4.35000 0.12549E+01
4.40000 0.13244E+01
4.45000 0.14002E+01
4.50000 0.14821E+01
4.55000 0.15584E+01
4.60000 0.15844E+01
4.65000 0.16341E+01
4.70000 0.18381E+01
4.75000 0.19307E+01
4.80000 0.21345E+01
4.85000 0.18381E+01
4.90000 0.17530E+01
4.95000 0.16599E+01
5.00000 0.16491E+01
5.05000 0.16461E+01
5.10000 0.16506E+01
5.15000 0.16596E+01
5.20000 0.16693E+01
5.25000 0.16786E+01
5.30000 0.16783E+01
5.35000 0.16949E+01
5.40000 0.16081E+01
5.45000 0.16122E+01
5.50000 0.17243E+01
5.55000 0.17336E+01
5.60000 0.17558E+01
5.65000 0.17762E+01
5.70000 0.18095E+01
5.75000 0.18960E+01
5.80000 0.19894E+01
5.85000 0.19987E+01
5.90000 0.19756E+01
5.95000 0.20142E+01
6.00000 0.20641E+01
6.05000 0.21041E+01
6.10000 0.21313E+01
6.15000 0.21417E+01
6.20000 0.21386E+01
6.25000 0.21422E+01
6.30000 0.21434E+01
6.35000 0.21504E+01
6.40000 0.22842E+01
6.45000 0.23681E+01
6.50000 0.24268E+01
6.55000 0.24598E+01
6.60000 0.24811E+01
6.65000 0.25034E+01
6.70000 0.25111E+01
6.75000 0.25191E+01
6.80000 0.25342E+01
6.85000 0.25444E+01
6.90000 0.25377E+01
6.95000 0.25328E+01
7.00000 0.25366E+01
7.05000 0.25484E+01
7.10000 0.25690E+01
7.15000 0.25949E+01
7.20000 0.26273E+01
7.25000 0.26673E+01
7.30000 0.27158E+01
7.35000 0.27689E+01
7.40000 0.28450E+01
7.45000 0.29360E+01
7.50000 0.30109E+01
7.55000 0.30850E+01
7.60000 0.31688E+01
7.65000 0.31781E+01
7.70000 0.31616E+01
7.75000 0.30324E+01
7.80000 0.27369E+01
7.85000 0.23247E+01
7.90000 0.19160E+01
7.95000 0.15111E+01
8.00000 0.11094E+01
8.05000 0.71034E+00
8.10000 0.41743E+00
8.15000 0.20478E+00
8.20000 0.64964E-01
8.25000 0.29251E-02
8.30000 0.65866E-03
8.35000 0.35346E-02
8.40000 0.84243E-02
8.45000 0.15032E-01
8.50000 0.23058E-01
8.55000 0.32204E-01
8.60000 0.42167E-01
8.65000 0.52643E-01
8.70000 0.63325E-01
8.75000 0.73907E-01
8.80000 0.84078E-01
8.85000 0.93526E-01
8.90000 0.10194E+00
8.95000 0.10899E+00
9.00000 0.11445E+00
9.05000 0.11855E+00
9.10000 0.12162E+00
9.15000 0.12402E+00
9.20000 0.12608E+00
9.25000 0.12815E+00
9.30000 0.13561E+00
9.35000 0.14356E+00
9.40000 0.15010E+00
9.45000 0.15687E+00
9.50000 0.16386E+00
9.55000 0.17108E+00
9.60000 0.17851E+00
9.65000 0.18615E+00
9.70000 0.19401E+00
9.75000 0.20207E+00
9.80000 0.21034E+00
9.85000 0.21881E+00
9.90000 0.22747E+00
9.95000 0.23634E+00
10.00000 0.24539E+00
10.05000 0.25463E+00
10.10000 0.26406E+00
10.15000 0.27367E+00
10.20000 0.28374E+00
10.25000 0.29475E+00
10.30000 0.30673E+00
10.35000 0.31987E+00
10.40000 0.33398E+00
10.45000 0.34817E+00
10.50000 0.36259E+00
10.55000 0.37810E+00
10.60000 0.39511E+00
10.65000 0.41409E+00
10.70000 0.43545E+00
10.75000 0.45946E+00
10.80000 0.48618E+00
10.85000 0.51605E+00
10.90000 0.54622E+00
10.95000 0.57684E+00
11.00000 0.61301E+00
11.05000 0.65086E+00
11.10000 0.69047E+00
11.15000 0.73174E+00
11.20000 0.77478E+00
11.25000 0.81966E+00
11.30000 0.86645E+00
11.35000 0.91524E+00
11.40000 0.99319E+00
11.45000 0.11395E+01
11.50000 0.12605E+01
11.55000 0.13169E+01
11.60000 0.13187E+01
11.65000 0.13190E+01
11.70000 0.13313E+01
11.75000 0.14403E+01
11.80000 0.14617E+01
11.85000 0.13979E+01
11.90000 0.12851E+01
11.95000 0.12027E+01
12.00000 0.11493E+01
12.05000 0.11274E+01
12.10000 0.11182E+01
12.15000 0.11182E+01
12.20000 0.11199E+01
12.25000 0.11348E+01
12.30000 0.11612E+01
12.35000 0.11924E+01
12.40000 0.12266E+01
12.45000 0.12640E+01
12.50000 0.13050E+01
12.55000 0.13498E+01
12.60000 0.13981E+01
12.65000 0.14503E+01
12.70000 0.16314E+01
12.75000 0.18412E+01
12.80000 0.18529E+01
12.85000 0.17192E+01
12.90000 0.15820E+01
12.95000 0.14677E+01
13.00000 0.13944E+01
13.05000 0.13319E+01
13.10000 0.12408E+01
13.15000 0.11278E+01
13.20000 0.99146E+00
13.25000 0.82799E+00
13.30000 0.65084E+00
13.35000 0.45987E+00
13.40000 0.35624E+00
13.45000 0.30708E+00
13.50000 0.00000E+00
13.55000 0.00000E+00
-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/ms-tnef
Size: 17096 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20071023/35ff0399/attachment.bin
More information about the Wien
mailing list