Dear all, I want to calculate a cabon nanotube with siesta and I've tried the "nanotube-c-5-0" example that it is in the Tests folder in Siesta. But, I don't understand the LatticeVectors and LatticeConstant parameter in the fdf file for this calculation only. I use the "tubegen" program to generate anything carbon nanotube. For example, I'm getting the Atomic Coordinates and lattice constats for CNT(5,0) with tubegen, I mean;
lattice constats(unit is Angs, tubegen out file); _cell_length_a 7.3128 _cell_length_b 7.3128 _cell_length_c 4.2806 in the nanotube-c-5-0.fdf file; LatticeConstant 24.9 Ang %block LatticeVectors 1.0 0.0000 0.0 -0.50 0.86602540378444 0.00 0.0 0.0 0.1704 %endblock LatticeVectors I haven't obtained the LatticeConstant and LatticeVectors in the nanotube-c-5-0.fdf by using the lattice constats in the tubegen out file. I have been examined the siesta-3.0-b.pdf file, but, I could not find a solution yet. Please, could you explain to me? Best Regards. Erkan Tetik
