[Wien] telnes2 bug

Thu Jun 28 01:53:11 CEST 2007

Hi David,

true, I didn't check the broadening.
Thanks for helping us test the TELNES2 program!

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: wien-bounces at zeus.theochem.tuwien.ac.at on behalf of David Holec
Sent: Wed 6/27/2007 15:03
To: Jorissen Kevin
Cc: Wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] telnes2 bug

Thanks Kevin.

The bug fix that Peter sent contained also a fix for the Broadening
package. If I understand it right, there is no change in the unbroadened
ELNES spectra (this is what you have checked) but there can be some
differences after application of broadening. Is that right?

David

On Jun 26 2007, Jorissen Kevin wrote:

>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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>
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>
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