My Community

Hi Everyone,
I am trying to visualize the HOMO and LUMO for my system. I have used the LPARD and IBAND command to extract the charge densities for the specific band. However when I am visualizing those files in VESTA I can see the shape of the orbitals however it is not showing the phase of the orbital. That made me confused. I think what I am looking is the square of the wave function not the wave function itself. Can anyone please tell me is there any way to visualize the orbitals with phase?

Best,
Debmalya Ray

you are correct, what you see is the charge (square of the wavefunction), and
charges or charge densities do not have a phase.
the only information about the phase of an orbital can be found in PROCAR, but this of course
cannot be plotted.