[Wien] ELNES (complex case)
Bertoni Giovanni
giovanni at cemes.fr
Thu Nov 4 11:45:29 CET 2004
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
-------------------------------------------------------
More information about the Wien
mailing list