[Wien] Wien installation and TELNES module
Che Seabourne
cheseabourne at gmail.com
Tue Oct 23 00:05:48 CEST 2007
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
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