[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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