[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 


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