[Wien] ELNES (complex case)

[Jorissen Kevin]

Necessary steps : 
 
* in SRC_lapw2/modules.F : change lxdos to 3.  Recompile lapw2 *and* lapw2c (do make clean first, if necessary) and copy them to $WIENROOT
* in SRC_tetra/param.inc : change lxdos to 3.  Recompile tetra and copy it to $WIENROOT
 
Now to do an H calculation, you must
* change isplit to 99 (only for the atom you want the spectrum of)
* remove all symmetry from the k-list (i.e., copy case.struct to another directory, set the number of symmetry operations to 0 (or 1 - the identity won't hurt ;-)), run kgen with the same total number of k-points as before, and then copy case.kgen and case.klist back to the original folder)
* run lapw1
* run lapw2 -qtl
* run initelnes, tetra, telnes.
 
 
This is a procedure which takes a lot of time.  We are working on it ; in the near future you'll be able to calculate H spectra without all this rubbish.
 
 
 
My guess : you recompiled lapw2 but not lapw2c ??
 
good luck,
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens Bertoni Giovanni
Verzonden: do 4-11-2004 11:45
Aan: WIEN mailing-list
Onderwerp: [Wien] ELNES (complex case)



Dear all
to kevin in particular

I have another problem with calculating the elnes spectrum

I have lxdos=3 in tetra param.inc (to calculate cross dos)

for real calculation (inversion present) the case.qtl file is OK.

in the case of complex (-c) calculations (no inversion) I found that the
case.qtl has the decomposition of l,m partial charges only for l=1.
then I have an error in tetra (because it searches the decomposition up to
l=3).

I need to recompile lapw2c ?
with which parameters ?
please help me
thanks

 -------------------------------------------------------
Giovanni BERTONI
CEMES/CNRS - 29 Rue J. Marvig - BP 4347
31055 Toulouse Cedex 4 - FRANCE
Tél: 33 (0)5 62 25 78 22 - Fax: 33 (0)5 62 25 79 99
e-mail: giovanni at cemes.fr
http://www.cemes.fr
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