[Wien] EFG: theory Vs experiment for a case

[Ashwani Kumar]

Hi,
  i have calculated EFG  the defect structure of crystalline system from
experimental data from PAC spectroscopy. Then using WIEN2K (crystal
structure--> supercell--> defect introduced), EFG is calculated.
Exper. Calculated : 1.69 x 10^21 V/m2 whereas wien2k calculation: -1.66 x
10^21 V/m2 (crude value still have to do lapw2 -efg) on probe atom. Wien2k
calculation shows negative value. is there any significance of the negative
sign.

thanks,
A. Kumar
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20181214/1380adf0/attachment.html>