Thank you for your swift reply. I tried looking through the input file description, and I did not understand exactly what I was reading. I was under the impression that the section titled "Orbital Order" was only for non-spin orbit calculations. I think my understanding of total angular momentum is hurting me here.
Is there a way to project the wavefunctions I obtained from a spin-orbit scf onto the classical AO states (px,py,pz) using projwfc.x? Thank you, Hank Seeley On 2015/10/09 13:48, Mohsen Modaresi wrote: > Hi Hank, > > In the end of projwfc input filediscription you can find enough > usefull information about the order of mi states. > http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PROJWFC.html > [2] > > Also you should know in the presence of SOC the PDOS is some how more > complicated and spherical harminics are not eigen states of system and > QE uses total angular momentum (j), please see, > A. Dal Corso, A.M. Conte, Phys. Rev. B 71 (2005) 115106 > > Best, > > On Fri, Oct 9, 2015 at 11:44 PM, Henry J Seeley <hsee...@uoregon.edu> > wrote: > >> 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 >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum [1] > > -- > > Mohsen Modarresi, > PhD student of Solid State Physics, Ferdowsi University of Mashhad, > Iran. > Phone +98-9133452131 > > Links: > ------ > [1] http://pwscf.org/mailman/listinfo/pw_forum > [2] > http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PROJWFC.html > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum