[Wien] About EFG

[Ashwani Kumar]

 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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