[Wien] an error in telnes2

[Jorissen Kevin]

Hi Ruijuan Xiao,
 
thank you for sending me this feedback - and for having the courage to look in the source code!
The assignment of those columns in the DOS is complicated.  Could you please send me a copy of your case (you can send this to my private e-mail ; the wien2k mailing list blocks large e-mails) so that I can see exactly what's going on in your calculation and know all your input options?
 
Thanks,
 
K. Jorissen
 
 
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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