[Wien] EFG interpretation

[Peter Blaha]

Where is the problem ?
It is a spin-polarized calculation, thus you must "add" the spin-up and dn 
contributions (there are 2 :VZZxxx lines in your scf file)
You can then see that the sum of these VZZxxx values is close to the EFG tensor 
BEFORE diagonalization.
In addition, note that "EFG" in this case is NOT the z-component, but it is Vyy 
(after diagonalization!!)

                       QXX         QXY         QYY         QZZ       UP TO R
:VZZ009:             1.91724     0.25866    -4.14601     2.22878       1.900
:VZZ009:            -2.98820     0.68880     5.47352    -2.48532       1.900

:EFG009:                        EFG         =     1.62283   *10**21  V / m**2
                                V20  TOT/SRF=    -0.20690     0.00662
                                V22  TOT/SRF=    -1.16593     0.00950
                                V22M TOT/SRF=     0.94908     0.01564
                                V21  TOT/SRF=     0.00000     0.00000
                                V21M TOT/SRF=     0.00000     0.00000

              -1.04648    0.94908    0.00000       -1.38393    0.00000    0.00000
               0.94908    1.28539    0.00000        0.00000    1.62283    0.00000
               0.00000    0.00000   -0.23890        0.00000    0.00000   -0.23890

> 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.


                                       P.Blaha
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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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