Dear SIESTA Users, I would like to plot HOMO and LUMO level of my molecule. Therefore: 1) I read from EIG file numbers which correspond to those levels. 2) I run Denchar and got all functions (for Gamma point). I picked up those, which correspond to my HOMO and LUMO.
But I do not know which one should I plot. I got 4 for each spin and wavefunction: IMAG or PHASE or REAL or MOD. Should I plot MOD (is this |phi|^2 ?) ? How to plot those levels (HOMO and LUMO) in Xcrysden in one picture (for both spins?) Is it possible? How to do that? Can anybody help me? Best regards, Karolina Milowska
