[Wien] Optic within GGA for correlated electron systems

ali ghafari aaghafari at yahoo.com
Sat Dec 7 22:31:48 CET 2013


Dear Prof. Blaha and Users

for calculations of optic properties (page 157 of UG), in the metalic system we should put "TETRA = 101". 
As you know GGA functional fails to find a gap for correlated electron systems and it predics a metallic behavior.
My question is, should we put "TETRA = 101" for the correlated electron systems?
Best Regards?   
 
Ali
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20131207/9ed68b37/attachment.htm>


More information about the Wien mailing list