[Wien] an error in telnes2

[Jorissen Kevin]

Dear Ruijuan Xiao
 
I have investigated the case files you sent me two days ago, and I've also looked at my source code.  I can now say for sure that your analysis is fully correct.  There is a bug in telnes2 for orientation averaged calculations which affects L edges and higher - the wrong DOS is selected.
 
So, users who :
* use telnes2 (not telnes) ; AND
* do an orientation averaged calculation (no ORIENTATION card in case.innes) ; AND
* are calculating an L or M shell
are affected by this bug.  I will send a corrected source file to P. Blaha this week, and it will be available through the updates, as usual.  You need to rerun your affected calculations - i.e., do "x telnes2" in all affected calculations (if you are using advanced options, make sure the cards in case.innes are set to recalculate DOS - do rm *.dos* if you are not sure).
So, check for an update next week!
 
On the other hand, if you
* are using the old telnes ; OR
* are doing orientation sensitive calculations (ORIENTATION card in case.innes) ; OR
* are calculating a K-edge
then there is nothing to worry about.
 
 
Apologies for this inconvenience, and thank you for this valuable user feedback, which helps to build a good, working code.
 
Best regards,
 
 
Kevin Jorissen



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 Ruijuan Xiao
Sent: Tue 6/27/2006 20:00
To: wien
Subject: [Wien] an error in telnes2



Dear Jorissen Kevin,

When I use TELNES2 to calculate the Co-L23 edge, the calculated spectrum isn't consistent with the experimental one. I found that the profile of the calculated spectrum is much like the density of states of Co p states above Fermi level, however, actually, the L23 edge mainly corresponds to the transition to the unoccupied Co d states in the dipole selection rule. So I look into the source code "ddensityofstates.f". From line 176 to line 198, it gives the DOS of d states and f states, corresponding to the column "DOS_2" and "DOS_3" in the *.dos file. I think there is a little error made here. For example, for isplit=8, the states are "tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3", so it should be "idos(3,2)=7, idos(4,2)=13". While in the source code, it is "idos(3,2)=6, idos(4,2)=12" , what it calculated is PZ and DYZ states. And for other values of isplit, this error also exists.It seems that all the values for idos(3,2) and idos(4,2) should be added one.


Best regards,

Sincerely,
Ruijuan Xiao
Institute of Physics,
Chinese Academy of Sciences



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