Dear Eduardo Cifuentes, Thank you very much! Problem resolved. I just need to include *p* shell.
Regards, Zhe 2012/7/18 Eduardo Cifuentes <[email protected]> > ** > > Dear She: > > I think your problem is that your basis set do not include > the symmetry of the functions for the "missed" bands on your > plot. Try a bigger basis like TZP and, maybe more important, > diffused orbitals. > > Regards, > Eduardo Cifuentes. > > ---------------------------------------- > M. Eduardo Cifuentes-Quintal > PhD Student > Department of Applied Physics > Cinvestav-Merida, Mexico. > > e-mail: [email protected] > ---------------------------------------- > -- 李哲（LI Zhe） Solid State Physics and Magnetism Section, K.U.Leuven, Belgium email: [email protected] <[email protected]>
