[Wien] telnes2 bug

[David Holec]

Hi all,

It seems to effect (slightly) also my spectra calculated for hexagonal
system. My understanding would be that this is due to some other minor
fixes, I assume in the Broadening package. Does this make sense?

David


__________________________________________________

David Holec               
Department of Materials Science & Metallurgy
University of Cambridge
Pembroke Street
CB2 3QZ, U.K.   

Tel: +44 (0) 1223 334404
Email: dh331 at cam.ac.uk
__________________________________________________





-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Wednesday, June 13, 2007 3:37 AM
To: WIEN mailing-list
Subject: [Wien] telnes2 bug

Hi,
Some time ago Florent Boucher dedected a (severe) bug in the telnes2 program
(the angles alpha,beta,gamma were converted freom degrees into rad twice).

 Implications : all spectra previously calculated for lattices of type 'P' 
or 'CXZ monoclinic' may be wrong.  The faulty lattice angles would have been
used in a matrix used to transform impulse vectors between lab and crystal
coordinate systems.  Hard to say what exactly happens as a result of that ;
but I recommend redoing all telnes2 calculations for these lattice types.
For other lattice types, the faulty "alfa" variables in latgen were never
used, and there's no problem. 

I include the corrected version provided by Kevin Jorissen of
SRC_telnes2/latgen.f
SRC_telnes2/modules.F   (fixing a possible user input error by putting a 
                         branching ratio to a K-spectrum)
SRC_broadening/valencebrodening.f  (various small fixes)

It will also be fixed with the next update.
 
Regards


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW:
http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------