1) In example_structfiles there is a AFM CoO example. 2) checkout eg. our papers (hybrid-DFT) on that 3) of course, in normal GGA the gap is much too small (or metallic). Use LDA+U, hybrid-DFT or TB-mBJ potentials to get this right.
Am 15.05.2011 06:33, schrieb bruce.tian: > 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. > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------