[Wien] telnes2 bug

[Jorissen Kevin]

David,
 
please send me your calculation and I will double-check.
 
THanks,
 
 
 
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 David Holec
Sent: Thu 6/14/2007 2:47
To: 'A Mailing list for WIEN2k users'
Subject: Re: [Wien] telnes2 bug



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
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Email: blaha at theochem.tuwien.ac.at    WWW:
http://info.tuwien.ac.at/theochem/
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