[Wien] crystal indices and bandstructure route of NiO

bruce.tian brucetian8080 at gmail.com
Sun May 15 06:33:32 CEST 2011


Dear all:

I have three questions:

1.In calculation of AFM A-type NiO how to decide a crystal indice exactly
and convinently?
2.For AFM NiO which one is the best route in Brillouin zone for plotting a
bandstructure?
3. In DOS calculation, is the intensity of high energy unoccupied states,
such as 5eV above Fermi level, low estimated by DFT?

Thanks for your help beforehand.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110515/08e9ed60/attachment.htm>


More information about the Wien mailing list