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>
