[Wien] Large difference in calculated and experimental EFG

[Stefaan Cottenier]

Yes, optimization of the atomic positions is absolutely necessary to have a meaningful value for Vzz and eta in a supercell.

Stefaan


From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of Ramsewak Kashyap
Sent: Monday, March 18, 2019 12:23 PM
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Subject: [Wien] Large difference in calculated and experimental EFG

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/fae8c9ef/attachment.html>