You are starting from a FCC cell !! You have to create a P cell, with a small c-lattice parameter (corresponding to the desired Au-Au distance) and large a,b parameters.
And: Before running the calculations, "look" at your structure in xcrysden. PS: Make sure, before running the "bandstructure", you make a scf-calculation ! On 12/10/2012 06:06 AM, jyoti thakur wrote: > > Respected Professor P. Blaha & WIEN2K users: > > I am new to WIEN2K & can run the bandstructure calculations for 3d case, > but i am interested in bandstructure calculation of nanowires i.e. 1d case. > I have tried various options to create of single atom. > > option 1: > for Au nanowire > a=b=c=4.08 angstrom > alpha=beta=gamma=90 > structure =fcc > after creating structure file for Au atom, i went to supercell option as: > unit cell in x-dir: 1 > unit cell in y-dir: 1 > unit cell in z-dir: 1 > > Add vacuum to x-dir :0 > Add vacuum to y-dir :20 > Add vacuum to z-dir :20 > Then replacing Au_ super.struct to Au.struct > I run bandstructure calculation. > -------------------------------------------- > > option 2: > for Au nanowire > a=b=c=4.08 angstrom > alpha=beta=gamma=90 > structure =fcc > after creating structure file for Au atom ,i am went to supercell option as: > unit cell in x-dir: 20 > unit cell in y-dir: 1 > unit cell in z-dir: 1 > > Add vacuum to x-dir :0 > Add vacuum to y-dir :20 > Add vacuum to z-dir :20 > Then replacing Au_ super.struct to Au.struct > > I ran bandstructure calculations. But by both options, i am not getting > the desired results which are cited in literature. > Please point out the mistake done by me. > How to create the exact structure file for this nanowires.Your help and > support in this regard will accelerate my initial work of ph.d thesis. > > Jyoti Thakur > > > > > _______________________________________________ > 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: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------