Dear Karolina, 1. In Gamma, the eigenvectors are (usually) real; please have a careful look at the generated data; I bet your IMAG and PHASE are roughly zero; this is REAL what you need.
2. Taking MOD instead would mean to lose the information about the sign, an important property of a wave function. 3. XCrySDen allows to plot +/- isolevels in the same plot as surfaces of different color. Once you are in the "Isosurface/Property-plane Controls" (where you define the isovalue), press the button "Render +/- isovalue" You can define the properties of both isosurfaces by choosing "Set COLOR prameters". Hopefully this will help Best regards Andrei Postnikov > 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 >
