[Wien] About EFG

[Ashwani Kumar]

Thank you Dr. Cottenier for the reply. i request you to further enlighten
my understanding.
I work in TDPAC Spectroscopy which gives HFI parameter from where EFG can
be obtained. Now this EFG is given as : (4I*(2I-1)h-bar)*Wq/(eQ) =Vzz.
Should i look for the EFG from ":EFG " label or from ":Vzz" label to
compliment the EFG value obtained from TDPAC spectroscopy.

Thanks,
A. Kumar
On Fri, Nov 15, 2019 at 1:01 PM Ashwani Kumar <ashwani.ism at gmail.com> wrote:

>  Hi,
>        This is related to EFG value obtained during the SCF and Vzz
> calculated after EFG switch.
> I could reproduce DFT results of Hafnia published in article
> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.78.165206 by
> Alonso et al. but has some doubts related to EFG value to be reported.
> Let't take calculation of unrelaxed structure of hafnia as an example from
> mentioned paper, i got EFG value at hafnia 12.01 x 10^21 V/m2 against 11.76
> x 10^21 V/m2 reported in lieterature (mentioned as Vzz in literature ).
> Slight difference could be due to different k-mesh (k mesh value has no
> mention in the literature). But  after diagonalising EFG,
> Vzz=(2/Sqrt3)*V_20 comes out to be 9.8 x 10^21 V/m2 for my case. I m
> confused here. In the literature, diagonalization of EFG is not mention but
> EFG value reported as Vzz.
> I request you to clarify my doubt that " is EFG obtained after SCF is Vzz".
>
> thanks,
> A. Kumar
>
>
>
>
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