On May 14, 2008, at 18:47 , zx3 at rice.edu wrote: > During calculating band structure of a zigzag band structure which has > partial flat band at the fermi level, I found that at some k > points, the > eigenvalues written by bands.x are not ordered from lower to > higher, it > introduces problems when I plot using gnuplot. > I can modify band_plot.f90 to reorder this, but I wonder where > is the origin > of this problem
it doesn't work as one would like, but it works as promised. In PP/ bands.f90: !----------------------------------------------------------------------- SUBROUTINE punch_band (filband, spin_component, lsigma, no_overlap) !-------------------------------------------------------------------- --- ! ! This routine writes the band energies on a file. The routine orders ! the eigenvalues using the overlap of the eigenvectors to give ! an estimate crossing and anticrossing of the bands. This simplified ! method works in many, but not in all the cases. Notice the last sentence! Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
