[Wien] about the MBJ potential
bruce.tian
brucetian8080 at gmail.com
Fri Jan 6 14:00:57 CET 2012
Dear all:
The new MBJ potential can improve the band gap calculation of semiconductor
and insulator according.
Does it improve other electronic properties' calculation, such as DOS, ED
or ELNES?
Is it necessary to use MBJ potential in property calculation of magnetic
metals?
For AFII type NiO what is the difference between calculation steps by LDA+U
and MBJ potential methods?
Thanks!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120106/338d5ed0/attachment.htm>
More information about the Wien
mailing list