[Wien] About EFG

[Stefaan Cottenier]

The principal component of the EFG – casually called ‘the EFG’ – is given by WIEN2k under the :EFG label. What you find under the :VZZ label is the contribution to the principal component from within the muffin tin sphere. Furthermore, the scf file gives you the entire EFG tensor, in cartesian form (3x3 matrix, in two different axis systems) and in spherical form.

Stefaan


From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of Ashwani Kumar
Sent: Friday, November 15, 2019 8:32 AM
To: wien <wien at zeus.theochem.tuwien.ac.at>
Subject: [Wien] About EFG

 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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