[Wien] Orientation of EFG tensor

[Stefaan Cottenier]

Searching in the 'historical archive' of the mailing list is useful here 
(http://www.wien2k.at/reg_user/mailing_list/ , second search window, 
search for MAIN DIRECTIONS).

Some relevant hits:

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-August/005737.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-August/005743.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-August/005755.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-November/006118.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-July/007483.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-July/007485.html

Stefaan


On 23/03/2011 15:39, Jair C. C. Freitas wrote:
>
> Dear all, does anyone know how to get the orientation of the principal
> axes of the EFG tensor with respect to the hyperfine magnetic field in
> Wien2k? I need this information in order to compare EFG calculations
> with NMR experimental data. Below is an excerpt from the output file of
> the EFG calculations in my system. I didn't find anywhere the
> explanations for the parameters named "MAIN DIRECTIONS OF THE EFG" and
> "ANGLE WITH OLD X-AXIS". I assume the EFG value given corresponds to the
> principal component Vzz, am I right?
>
> Thank you for the help.
>
> Jair Freitas
>
>
> :EFG001: EFG = -0.03827 *10**21 V / m**2
> V20 TOT/SRF= 0.02249 0.00629
> V22 TOT/SRF= -0.01411 0.00550
> V22M TOT/SRF= -0.02098 0.00608
> V21 TOT/SRF= -0.00013 0.00005
> V21M TOT/SRF= 0.00165 0.00135
>
> -0.02709 -0.02098 -0.00013 -0.03827 0.00000 0.00000
> -0.02098 0.00113 0.00165 0.00000 0.01214 0.00000
> -0.00013 0.00165 0.02596 0.00000 0.00000 0.02614
>
> MAIN DIRECTIONS OF THE EFG 1.0000 -0.5344 -0.0425
> 0.5330 1.0000 0.1017
> -0.0117 -0.1244 1.0000
> :ANG001: ANGLE WITH OLD X-AXIS = 28.2
>
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