[Wien] telnes2 bug

[Jorissen Kevin]

David,

I ran your input files on my computer with and without the bugfix in latgen, and got identical results.  Any differences  you noticed must have been due to something else (perhaps indeed different broadening settings).

regards,


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



-----Original Message-----
From: David Holec [mailto:dh331 at cam.ac.uk]
Sent: Wed 6/20/2007 6:23
To: Jorissen Kevin
Subject: RE: [Wien] telnes2 bug
 
Hi Kevin,
 
please find the files attached. I hope they are complete.
 
Best wishes,
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
__________________________________________________




 

  _____  

From: Jorissen Kevin [mailto:kevin.jorissen at ua.ac.be] 
Sent: Tuesday, June 19, 2007 11:22 PM
To: David Holec
Subject: RE: [Wien] telnes2 bug


David,
 
the files necessary for eels calculation (see telnes2.def).  Thanks,
Kevin.
 
 
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: David Holec [mailto:dh331 at cam.ac.uk]
Sent: Sun 6/17/2007 16:03
To: Jorissen Kevin
Subject: RE: [Wien] telnes2 bug



Hi Kevin,

What exactly do you want me to send you? By the way, thanks for your
interest.

Best wishes,
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 Jorissen Kevin
Sent: Sunday, June 17, 2007 11:59 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] telnes2 bug

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
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW:
http://info.tuwien.ac.at/theochem/
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