[Wien] EFG interpretation

[Vidya Ravindran]

Dear Wien-users,

 	Could you kindly help me to interpret the EFG data. I describe
my problem in the following.

 	I am working on a complex oxide which has Fe in 2 different 
co-ordinations and different valence states.
The Vzz and EFG values are:

Atom   Vzz(*.output2up)  :VZZ(*.scf)  :EFG(*.scf)
Fe1    2.24055           2.22602      1.61974*10**21V/m**2
Fe2    0.76251           0.76631     -5.23282*10**21V/m**2  ---> ???

I don't understand why the Vzz values in *.output2up and *.scf files
are similar whereas :EFG is very different. In the example (for Indium) in the 
userguide these values are quite similar.

Could you  kindly explain me why these values are different?
Or am I doing anything wrong?

I am grateful to your kind help.

Best Regards,
Vidya

P.S.: I have used the script "runsp_lapw -p -so -orb -cc 0.0001
and *.output2up is obtained with using EFG tag instead of TOT in
*.in2 file.

******************************************************************
Dr. R. Vidya,
Post Doctoral Researcher
Department of Chemistry &
Centre for Materials Science and Nanotechnology
University of Oslo, PO Box 1033         |Tel: +47 228 55606
Blindern, N-0315 OSLO, NORWAY           |Fax: +47 228 55441/5565
Email: ravindran.vidya at kjemi.uio.no     |
URL: http://folk.uio.no/~ravindrv       |
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