[Wien] Re: TELNES broadening

[Jorissen Kevin]

Hi Andrew,
 
there's indeed a small problem with the default input file for the quadratic broadening.  I'll need a moment to figure out which parameter goes where again.  It'll work, though - just a matter of fixing the file.  I'll get back to you later this week.
 
best regards,
 
 
Kevin Jorissen



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 Andrew Scott
Sent: Wed 6/14/2006 9:58
To: A Mailing list for WIEN2k users
Subject: [Wien] Re: TELNES broadening



I am interested in applying energy dependent final state lifetime (Muller: E2) broadening to my energy loss spectra.  The *.inb file is shown below.

Line 5: core state broadening (constant)

Line 7: spectrometer broadening (constant)

Line 6: if I input '2' I get the error: "Not enough broadening parameters specified!"

Is this option working for absorption spectra?

If so, what values do I need to input in lines 6, 8, 9 and 10?

*.inb file:

Graphite C K edge of first atom.                                                

ELNES

  1  1  0

   0.000000000        1.000000000        0.000000000    

   8.6762718359103701E-002   8.6762718359103701E-002

           2    0.0000000000000     

   1.000000000000000     

   0.000000000    

   0.000000000    

   0.000000000    

I am using the latest version of the code 

Best wishes, Andrew.

********************************

Dr Andrew Scott

Academic Research Fellow

Institute for Materials Research

University of Leeds

Leeds LS2 9JT

United Kingdom

e-mail: a.j.scott at leeds.ac.uk

tel:    (44) (0)113 343 2573

fax:    (44) (0)113 343 2384

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