Hello, I am a beginner in SIESTA and Carbon Nanotubes and would like to know if someone could me give some direction. I have searched in Carbon Nanotubes literature about the Lattice Vectors of this structures but I can not see a relationship between this and the LatticeVectors block that I need define to SIESTA execution, especially in the SIESTA Carbon Nanotube (5,0) example in the /Tests folder of SIESTA, for example:
LatticeConstant 25.0 Ang # Lattice constant alat %block LatticeVectors # Lattice vectors, in units of alat 1.0 0.0000 0.0 -0.50 0.86602540378444 0.00 0.0 0.0 0.1704 # distance along z ==> dCC=1.42 AA %endblock LatticeVectors How can I get this LatticeVectors? Is it calculated from a software? I am sorry if this is redundant, but I could not find this information yet. Any direction will be very usefull. Thanks so much.
