thanks .i 'll try it
On Thu, Jan 31, 2013 at 9:23 PM, karim rezouali <rezoual...@yahoo.fr> wrote: > Dear Mostafa, > > Try like this > > > for (9,0) GaNNT > %block LatticeVectors > 19.67580000 0.00000000 0.00000000 > 0.000000000 19.6758000 0.00000000 > 0.000000000 0.00000000 1.00000000 > %endblock LatticeVectors > > Latticeconstant 5.85000000 Ang > > and > > %block LatticeVectors > 30.48320000 0.00000000 0.00000000 > 0.000000000 30.4832000 0.00000000 > 0.000000000 0.00000000 1.0000000 > %endblock LatticeVectors > > Latticeconstant 3.37750000 Ang > > Good luck!! > > Karim > > > > Dear siesta users, > > > I simulated pure GaN nanotube unit cell at 300 K by GGA approx. But I > think the band gap and band structure that I plot is not rational. > I'll send you my fdf and band structure pictures of my files. please > help me what is the problem of my fdf files. > > > thanks in advance, > > M. Sha'bani, > >
