[Wien] Large difference in calculated and experimental EFG

[Ramsewak Kashyap]

Hi Wien2k users,
I am doing EFG calculation for TiNi monoclinic phase, but I am getting
large difference in Calculated and measured value, I have taken parameters
from COD, then make 2x2x2 supercell and replace one Ti with Ta atom... is
structural optimization is necessary??  and eta value was also quite large
as compare to measured value.

-- 
Ramsewak Kashyap
Saha Institute of Nuclear Physics
9473811023
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20190318/3ba42ce5/attachment.html>