On 10/26/2010 03:26 AM, loc duong ding wrote: > > >>> The input for k_point is integer. Does it mean the order of k-point >>> we use in the input file to calculate band structure? >>> >> yes >> >> >>> Another point is the band we want to draw. If I want to draw the band >>> just below the fermi level, how I can know the order of the band? >>> >> look into the output, look at the Fermi energy (or the top of >> the valence band), count the bands at the k-point you want >> to plot. >> > Where is the first kband (kband=1)? Is it the minimum value of energy (the > first > value in the out-put (-20)) or at the valence band? >
The first possibility you've mentioned, of course. At the end of the scf or nscf calculation, for each k-point the bands are written on output in order of increasing eigenvalue (energy). kband=1 correspond to the lowest eigenvalue, then comes kband=2, etc. up to kband=nbnd. > > Actually, I want to consider whether certain states are localized or > delocalized. From the calculation, how we can know one state is localized or > delocalized? Look at the electronic band dispersions. HTH GS > > > >> P. >> --- >> Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine >> via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> >> > ----------------------------------------------- > Loc Duong Dinh > Ms-Ph.D Student > Sungkyunkwan Advanced Institute of Nanotechnology, > Sungkyunkwan University, > Suwon, 440-746, Korea > Email: mambom1902 at yahoo.com, ddloc at skku.edu > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne
