Hi, I'm not sure you can get it from the output of projwfc.x, which indeed should project onto atomic orbitals, using as angular moment indexes j, mj in the case spin-orbit coupling is included. Someone else can correct me if I'm wrong.
However, what you ask can be easily obtained running, after your nscf calculation bands.x (regardless it is a band or density of states calculation), setting the three variables sigma(i), i=1,3 to true. This will produce, besides filband (useless in the case of density of states calculation), three files filbands.i, i=1,2,3 containing for each k-point the projection onto i-th component of spin ( https://www.quantum-espresso.org/Doc/INPUT_BANDS.html#idm24). Giovanni -- Prof. Giovanni Cantele Dipartimento di Fisica "Ettore Pancini" Universita' degli Studi di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: giovanni.cantele@unina Phone: +39 081 676910 Web page: https://sites.google.com/view/giovanni-cantele/home Il giorno gio 31 lug 2025 alle ore 21:47 Ronald Cohen < [email protected]> ha scritto: > It is not clear to me how to get the spin projections (x,y,z) for the > partial density of states from QE using projwfc or from its output. Any > help would be appreciated! Thanks, > > Ron > > --- > Ronald Cohen > Extreme Materials Initiative > Earth and Planets Laboratory > Carnegie Institution for Science > 5241 Broad Branch Rd., N.W. > Washington, D.C. 20015 > [email protected] > > > _______________________________________________________________________________ > The Quantum ESPRESSO Foundation stands in solidarity with all civilians > worldwide who are victims of terrorism, military aggression, and > indiscriminate warfare. > > -------------------------------------------------------------------------------- > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
