Dear Users, I'm having some difficulty understanding the what the output files from projwfc.x are actually showing. I've searched through the forum and couldn't find a very informative answer regarding this question. The projwfc.x input file documentation is not very helpful either, but perhaps my understanding of total angular momentum eigenfunctions is the limiting factor.
I currently have output files named (for example): prefix.pdos_atm#1(Pb)_wfc#3(p_j1.5) With data headers: # E(eV) ldos(E) pdos(E)_1 pdos(E)_2 pdos(E)_3 pdos(E)_4 Now the first two columns are easy to understand, but the remaining four don't make sense to me. I've gathered that they refer to different m_j states, but they are labeled 1,2,3,4 and this confuses me. Also, #'s 1/4 are identical, as are 2/3. I'm assuming this is because I didn't specify a starting magnetization. What exactly do these four pdos atomic states represent? Thank you very much, Hank Seeley Chemistry PhD student University of Oregon _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
