Dear QE user As mentioned in some text books (for eample, A Chemist?s Guide to Density Functional Theory); The orbitals satisfying Kohn-Sham equation have no physical significance and their only connection to the real world is that the sum of their squares add up to the exact density.
by considering this, I cant understand physical relevance of isosurfaces which plotted in pw postprocess and the real molecular orbitals (HOMO, LUMO, LUMO+1................). thanks in advance Yavar Taghipour Azar Condensed Matter Section, AEOI Tehran, Iran -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121230/d4f025cf/attachment.html
