Dear Fernando You can not do a TranSIESTA calculation with the a_1 and a_2 vectors having components in the z-direction. However, you can have an angle between vectors a_1 and a_2.
You are "only" required to have a structure as this: %block LatticeVectors <a_1_x> <a_1_y> 0 <a_2_x> <a_2_y> 0 0 0 <a_3_z> %endblock LatticeVectors Yes, this gives some restrictions, but it is not so straight forward to adapt the code. Kind regards Nick 2012/11/27 gargiulo <[email protected]> > Hi, > > I'm starting familiarizing with Transiesta and I wonder whether one > requisite for the leads is not to have a triclinic structure, that is, the > three lattice vectors must form 90 degrees angles. > In fact, I would like to run a calculation in which my leads have two > vectors mutually orthogonal and both orthogonal to the z direction and one > vector which forms an angle with respect to z. > > thanks in advance > Fernando Gargiulo > > -- > Fernando Gargiulo, EPFL SB ITP GR-YAZ > PH H2 454, Station 3, CH-1015 Lausanne > >
