Dear Siesta Users, I'm working on graphene which was defined in a usual hexagonal basis in my fdf file. I get the .WFSX and .HSX files I need for doing a COOP analysis. Eventually, my interpretation goes on the p_x, p_y and p_z orbitals for the considered atoms, where these 3 orbitals are taken to be perpendicular to each other.
Now, my question is, are these orbitals really orthogonal as my starting basis was hexagonal? Or should I do some conversion by hand? Does the mprop.f90 code account for this non-orthogonal basis? I've found no clue for that... and the .WFSX and .HSX files are binary and I did not find where they were written in the SIESTA source code. I've been looking over the manual, but did not find a solution to my problem. Thanks in advance, Nicolas
