[Pw_forum] PDOS output for spin-orbit calculation

[Henry J Seeley]

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